REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v5j_1_A DATA FIRST_RESID -8 DATA SEQUENCE TENLYFQGAM ENSFKAALKA GRPQIGLWLG LSSSYSAELL AGAGFDWLLI DATA SEQUENCE DGEHAPNNVQ TVLTQLQAIA PYPSQPVVRP SWNDPVQIKQ LLDVGTQTLL DATA SEQUENCE VPMVQNADEA REAVRATRYP PAGIRGVGSA LARASRWNRI PDYLQKANDQ DATA SEQUENCE MCVLVQIETR EAMKNLPQIL DVEGVDGVFI GPADLSADMG YAGNPQHPEV DATA SEQUENCE QAAIEQAIVQ IRESGKAPGI LIANEQLAKR YLELGALFVA VGVDTTLLAR DATA SEQUENCE AAEALAARFG AQATAVKPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.712 174.700 0.019 0.000 1.109 -8 T CA 0.000 62.113 62.100 0.022 0.000 1.349 -8 T CB 0.000 68.868 68.868 0.001 0.000 0.612 -7 E N 2.328 122.543 120.200 0.025 0.000 2.038 -7 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 -7 E C 1.790 178.469 176.600 0.132 0.000 1.000 -7 E CA 1.560 57.972 56.400 0.020 0.000 0.803 -7 E CB -0.445 29.355 29.700 0.168 0.000 0.750 -7 E HN 0.471 nan 8.360 nan 0.000 0.448 -6 N N 0.922 119.744 118.700 0.203 0.000 2.037 -6 N HA -0.169 4.570 4.740 -0.000 0.000 0.196 -6 N C 2.088 177.695 175.510 0.162 0.000 1.034 -6 N CA 1.057 54.242 53.050 0.226 0.000 0.861 -6 N CB -0.571 38.002 38.487 0.143 0.000 1.039 -6 N HN 0.167 nan 8.380 nan 0.000 0.427 -5 L N -0.830 120.448 121.223 0.091 0.000 2.141 -5 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 -5 L C 2.233 179.114 176.870 0.017 0.000 1.094 -5 L CA 0.850 55.721 54.840 0.052 0.000 0.763 -5 L CB -0.560 41.522 42.059 0.037 0.000 0.908 -5 L HN 0.205 nan 8.230 nan 0.000 0.437 -4 Y N 0.538 120.757 120.300 -0.136 0.000 2.128 -4 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 -4 Y C 2.204 177.979 175.900 -0.210 0.000 1.154 -4 Y CA 1.607 59.558 58.100 -0.249 0.000 1.149 -4 Y CB -0.310 37.881 38.460 -0.448 0.000 0.976 -4 Y HN -0.039 nan 8.280 nan 0.000 0.505 -3 F N 0.721 120.658 119.950 -0.022 0.000 2.293 -3 F HA -0.115 4.411 4.527 -0.000 0.000 0.297 -3 F C 2.441 178.177 175.800 -0.107 0.000 1.089 -3 F CA 1.344 59.283 58.000 -0.100 0.000 1.377 -3 F CB -0.935 38.120 39.000 0.091 0.000 1.051 -3 F HN 0.110 nan 8.300 nan 0.000 0.511 -2 Q N -0.118 119.750 119.800 0.113 0.000 2.061 -2 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 -2 Q C 2.556 178.544 176.000 -0.019 0.000 0.984 -2 Q CA 1.520 57.354 55.803 0.052 0.000 0.846 -2 Q CB -0.880 27.887 28.738 0.049 0.000 0.902 -2 Q HN 0.501 nan 8.270 nan 0.000 0.421 -1 G N 0.222 108.970 108.800 -0.086 0.000 2.534 -1 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 -1 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 -1 G C 1.333 176.135 174.900 -0.162 0.000 1.128 -1 G CA 0.620 45.652 45.100 -0.114 0.000 0.784 -1 G HN 0.383 nan 8.290 nan 0.000 0.542 0 A N 0.009 122.681 122.820 -0.247 0.000 2.119 0 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 0 A C 2.099 179.646 177.584 -0.063 0.000 1.152 0 A CA 1.507 53.398 52.037 -0.242 0.000 0.708 0 A CB -0.150 18.628 19.000 -0.371 0.000 0.805 0 A HN 0.379 nan 8.150 nan 0.000 0.460 1 M N -0.091 119.499 119.600 -0.016 0.000 2.287 1 M HA 0.108 4.588 4.480 -0.000 0.000 0.266 1 M C 0.722 177.025 176.300 0.006 0.000 1.079 1 M CA 0.855 56.173 55.300 0.030 0.000 1.146 1 M CB -0.079 32.545 32.600 0.040 0.000 1.374 1 M HN 0.285 nan 8.290 nan 0.000 0.435 2 E N 1.647 121.841 120.200 -0.009 0.000 2.366 2 E HA -0.018 4.332 4.350 -0.000 0.000 0.266 2 E C -0.658 175.943 176.600 0.002 0.000 1.015 2 E CA 0.060 56.455 56.400 -0.008 0.000 0.906 2 E CB 0.051 29.745 29.700 -0.010 0.000 0.979 2 E HN 0.231 nan 8.360 nan 0.000 0.443 3 N N 3.594 122.296 118.700 0.004 0.000 2.448 3 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 3 N C -0.216 175.318 175.510 0.040 0.000 1.136 3 N CA 0.149 53.214 53.050 0.024 0.000 0.953 3 N CB 0.572 39.068 38.487 0.015 0.000 1.251 3 N HN 0.392 nan 8.380 nan 0.000 0.502 4 S N 2.801 118.537 115.700 0.061 0.000 2.402 4 S HA -0.091 4.378 4.470 -0.000 0.000 0.229 4 S C 1.390 176.038 174.600 0.079 0.000 1.021 4 S CA 0.363 58.599 58.200 0.059 0.000 0.974 4 S CB -0.282 62.961 63.200 0.070 0.000 0.800 4 S HN 0.705 nan 8.310 nan 0.000 0.484 5 F N 2.570 122.499 119.950 -0.035 0.000 2.134 5 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 5 F C 2.228 177.960 175.800 -0.114 0.000 1.097 5 F CA 1.634 59.590 58.000 -0.073 0.000 1.264 5 F CB -0.195 38.740 39.000 -0.108 0.000 1.001 5 F HN 0.019 nan 8.300 nan 0.000 0.479 6 K N 0.354 120.773 120.400 0.032 0.000 2.057 6 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 6 K C 2.241 178.757 176.600 -0.142 0.000 1.049 6 K CA 1.254 57.490 56.287 -0.086 0.000 0.931 6 K CB -0.470 32.021 32.500 -0.016 0.000 0.714 6 K HN 0.340 nan 8.250 nan 0.000 0.440 7 A N 1.018 123.786 122.820 -0.086 0.000 1.902 7 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 7 A C 2.318 179.836 177.584 -0.109 0.000 1.181 7 A CA 1.956 53.947 52.037 -0.077 0.000 0.623 7 A CB -0.817 18.159 19.000 -0.041 0.000 0.818 7 A HN 0.494 nan 8.150 nan 0.000 0.443 8 A N -0.248 122.483 122.820 -0.148 0.000 1.902 8 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 8 A C 2.173 179.626 177.584 -0.218 0.000 1.181 8 A CA 1.442 53.380 52.037 -0.164 0.000 0.623 8 A CB -0.598 18.301 19.000 -0.167 0.000 0.818 8 A HN 0.470 nan 8.150 nan 0.000 0.443 9 L N -0.648 120.359 121.223 -0.360 0.000 2.012 9 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 9 L C 2.470 179.243 176.870 -0.161 0.000 1.073 9 L CA 1.489 56.143 54.840 -0.311 0.000 0.748 9 L CB -0.533 41.267 42.059 -0.433 0.000 0.891 9 L HN 0.293 nan 8.230 nan 0.000 0.431 10 K N 0.208 120.524 120.400 -0.141 0.000 2.209 10 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 10 K C 1.909 178.470 176.600 -0.064 0.000 1.048 10 K CA 1.316 57.552 56.287 -0.085 0.000 0.940 10 K CB -0.329 32.127 32.500 -0.073 0.000 0.729 10 K HN 0.270 nan 8.250 nan 0.000 0.451 11 A N 0.268 123.047 122.820 -0.069 0.000 2.238 11 A HA 0.232 4.552 4.320 -0.000 0.000 0.208 11 A C 1.285 178.845 177.584 -0.039 0.000 1.177 11 A CA 0.908 52.917 52.037 -0.047 0.000 0.804 11 A CB -0.310 18.664 19.000 -0.043 0.000 0.823 11 A HN 0.355 nan 8.150 nan 0.000 0.482 12 G N -0.408 108.364 108.800 -0.047 0.000 2.176 12 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 12 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 12 G C 0.108 174.996 174.900 -0.021 0.000 1.024 12 G CA 0.198 45.281 45.100 -0.029 0.000 0.755 12 G HN 0.598 nan 8.290 nan 0.000 0.507 13 R N 0.542 121.020 120.500 -0.036 0.000 2.202 13 R HA 0.362 4.702 4.340 -0.000 0.000 0.334 13 R C -2.534 173.766 176.300 -0.000 0.000 1.036 13 R CA -1.733 54.359 56.100 -0.014 0.000 0.878 13 R CB 1.017 31.306 30.300 -0.018 0.000 1.067 13 R HN 0.108 nan 8.270 nan 0.000 0.457 14 P HA -0.020 nan 4.420 nan 0.000 0.268 14 P C -0.843 176.540 177.300 0.138 0.000 1.204 14 P CA 0.092 63.245 63.100 0.088 0.000 0.768 14 P CB 0.729 32.488 31.700 0.097 0.000 0.842 15 Q N 2.857 122.790 119.800 0.221 0.000 2.333 15 Q HA 0.421 4.761 4.340 -0.000 0.000 0.268 15 Q C -0.430 175.977 176.000 0.678 0.000 1.007 15 Q CA -0.583 55.449 55.803 0.382 0.000 0.810 15 Q CB 1.825 30.731 28.738 0.279 0.000 1.264 15 Q HN 0.369 nan 8.270 nan 0.000 0.452 16 I N 1.764 122.679 120.570 0.574 0.000 2.331 16 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 16 I C 0.756 177.123 176.117 0.417 0.000 0.998 16 I CA -0.221 61.375 61.300 0.493 0.000 1.267 16 I CB 0.979 39.158 38.000 0.297 0.000 1.386 16 I HN 0.526 nan 8.210 nan 0.000 0.476 17 G N 5.670 114.483 108.800 0.022 0.000 2.569 17 G HA2 0.688 4.647 3.960 -0.000 0.000 0.300 17 G HA3 0.688 4.647 3.960 -0.000 0.000 0.300 17 G C -1.802 172.671 174.900 -0.712 0.000 1.269 17 G CA -0.465 44.063 45.100 -0.955 0.000 0.959 17 G HN 0.402 nan 8.290 nan 0.000 0.478 18 L N 0.309 120.927 121.223 -1.008 0.000 2.386 18 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 18 L C -0.689 175.897 176.870 -0.473 0.000 0.993 18 L CA -1.053 53.264 54.840 -0.872 0.000 0.819 18 L CB 1.793 42.984 42.059 -1.446 0.000 1.294 18 L HN 0.643 nan 8.230 nan 0.000 0.414 19 W N 6.588 127.627 121.300 -0.435 0.000 2.272 19 W HA 0.350 5.010 4.660 -0.000 0.000 0.318 19 W C -1.078 175.311 176.519 -0.217 0.000 1.255 19 W CA -0.583 56.602 57.345 -0.266 0.000 1.200 19 W CB 1.257 30.630 29.460 -0.145 0.000 1.170 19 W HN 0.365 nan 8.180 nan 0.000 0.549 20 L N 5.407 126.535 121.223 -0.158 0.000 2.277 20 L HA 0.309 4.648 4.340 -0.000 0.000 0.284 20 L C 1.060 177.912 176.870 -0.030 0.000 1.028 20 L CA -0.159 54.621 54.840 -0.101 0.000 0.835 20 L CB 0.920 42.888 42.059 -0.153 0.000 1.215 20 L HN 0.685 nan 8.230 nan 0.000 0.425 21 G N 2.597 111.438 108.800 0.067 0.000 3.192 21 G HA2 0.129 4.088 3.960 -0.000 0.000 0.239 21 G HA3 0.129 4.088 3.960 -0.000 0.000 0.239 21 G C 1.087 176.017 174.900 0.051 0.000 1.084 21 G CA -0.129 45.026 45.100 0.092 0.000 0.784 21 G HN 0.498 nan 8.290 nan 0.000 0.540 22 L N 0.568 121.807 121.223 0.027 0.000 2.465 22 L HA 0.043 4.382 4.340 -0.000 0.000 0.224 22 L C 1.439 178.323 176.870 0.024 0.000 1.145 22 L CA 0.550 55.406 54.840 0.026 0.000 0.834 22 L CB -0.113 41.958 42.059 0.019 0.000 0.944 22 L HN 0.170 nan 8.230 nan 0.000 0.451 23 S N -0.582 115.126 115.700 0.014 0.000 3.698 23 S HA -0.176 4.294 4.470 -0.000 0.000 0.338 23 S C 0.230 174.843 174.600 0.022 0.000 1.089 23 S CA 0.877 59.086 58.200 0.014 0.000 0.991 23 S CB -1.424 61.789 63.200 0.022 0.000 0.909 23 S HN 0.549 nan 8.310 nan 0.000 0.485 24 S N 0.227 115.943 115.700 0.026 0.000 2.571 24 S HA 0.640 5.110 4.470 -0.000 0.000 0.284 24 S C 0.973 175.606 174.600 0.055 0.000 1.128 24 S CA 0.069 58.300 58.200 0.051 0.000 0.970 24 S CB 1.679 64.925 63.200 0.078 0.000 1.039 24 S HN 0.636 nan 8.310 nan 0.000 0.485 25 S N 4.014 119.758 115.700 0.073 0.000 2.447 25 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 25 S C 1.428 176.095 174.600 0.112 0.000 1.006 25 S CA 0.561 58.806 58.200 0.074 0.000 0.957 25 S CB -0.597 62.650 63.200 0.079 0.000 0.773 25 S HN 0.815 nan 8.310 nan 0.000 0.507 26 Y N 3.591 123.889 120.300 -0.002 0.000 2.130 26 Y HA -0.073 4.477 4.550 -0.000 0.000 0.287 26 Y C 2.834 178.725 175.900 -0.015 0.000 1.124 26 Y CA 1.430 59.529 58.100 -0.001 0.000 1.118 26 Y CB -0.813 37.648 38.460 0.003 0.000 0.994 26 Y HN 0.430 nan 8.280 nan 0.000 0.497 27 S N 0.282 115.991 115.700 0.015 0.000 2.419 27 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 27 S C 2.202 176.731 174.600 -0.118 0.000 1.016 27 S CA 0.822 58.968 58.200 -0.090 0.000 0.974 27 S CB -1.024 62.169 63.200 -0.012 0.000 0.786 27 S HN 0.486 nan 8.310 nan 0.000 0.492 28 A N 1.993 124.765 122.820 -0.080 0.000 1.883 28 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 28 A C 2.221 179.702 177.584 -0.173 0.000 1.186 28 A CA 1.692 53.666 52.037 -0.105 0.000 0.624 28 A CB -0.937 18.025 19.000 -0.064 0.000 0.822 28 A HN 0.691 nan 8.150 nan 0.000 0.444 29 E N -0.335 119.764 120.200 -0.170 0.000 2.077 29 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 29 E C 2.001 178.369 176.600 -0.388 0.000 0.989 29 E CA 1.203 57.448 56.400 -0.259 0.000 0.800 29 E CB -0.239 29.401 29.700 -0.101 0.000 0.746 29 E HN 0.595 nan 8.360 nan 0.000 0.452 30 L N 0.628 121.662 121.223 -0.314 0.000 2.013 30 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 30 L C 2.347 179.086 176.870 -0.218 0.000 1.073 30 L CA 1.395 56.075 54.840 -0.266 0.000 0.753 30 L CB -0.152 41.747 42.059 -0.268 0.000 0.890 30 L HN 0.245 nan 8.230 nan 0.000 0.432 31 L N -0.487 120.623 121.223 -0.189 0.000 2.217 31 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 31 L C 2.708 179.502 176.870 -0.126 0.000 1.107 31 L CA 0.686 55.459 54.840 -0.112 0.000 0.783 31 L CB -0.668 41.327 42.059 -0.107 0.000 0.919 31 L HN 0.342 nan 8.230 nan 0.000 0.442 32 A N 0.240 122.878 122.820 -0.303 0.000 2.070 32 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 32 A C 2.188 179.541 177.584 -0.386 0.000 1.159 32 A CA 1.511 53.314 52.037 -0.390 0.000 0.656 32 A CB -0.806 17.794 19.000 -0.666 0.000 0.800 32 A HN 0.437 nan 8.150 nan 0.000 0.453 33 G N -1.651 106.926 108.800 -0.373 0.000 2.985 33 G HA2 0.304 4.263 3.960 -0.000 0.000 0.209 33 G HA3 0.304 4.263 3.960 -0.000 0.000 0.209 33 G C 1.186 176.102 174.900 0.027 0.000 1.165 33 G CA 0.766 45.835 45.100 -0.051 0.000 0.776 33 G HN 0.648 nan 8.290 nan 0.000 0.541 34 A N -0.383 122.458 122.820 0.035 0.000 2.123 34 A HA 0.480 4.800 4.320 -0.000 0.000 0.214 34 A C 1.961 179.504 177.584 -0.068 0.000 1.152 34 A CA 1.409 53.471 52.037 0.042 0.000 0.728 34 A CB -0.177 18.934 19.000 0.185 0.000 0.814 34 A HN 1.394 nan 8.150 nan 0.000 0.464 35 G N -2.306 106.476 108.800 -0.029 0.000 2.168 35 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.197 35 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.197 35 G C -0.034 174.756 174.900 -0.183 0.000 0.997 35 G CA -0.170 44.865 45.100 -0.108 0.000 0.658 35 G HN 0.254 nan 8.290 nan 0.000 0.513 36 F N 1.660 121.628 119.950 0.030 0.000 2.459 36 F HA 0.337 4.864 4.527 -0.001 0.000 0.346 36 F C 1.640 177.509 175.800 0.115 0.000 1.128 36 F CA 0.177 58.202 58.000 0.042 0.000 1.268 36 F CB 0.606 39.585 39.000 -0.035 0.000 1.161 36 F HN -0.042 nan 8.300 nan 0.000 0.583 37 D N 1.289 121.914 120.400 0.377 0.000 2.178 37 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 37 D C 0.089 176.726 176.300 0.562 0.000 0.974 37 D CA 1.370 55.627 54.000 0.427 0.000 0.841 37 D CB 0.109 41.195 40.800 0.476 0.000 0.953 37 D HN 0.476 nan 8.370 nan 0.000 0.478 38 W N 0.089 121.567 121.300 0.297 0.000 3.118 38 W HA 0.612 5.272 4.660 -0.000 0.000 0.328 38 W C -2.008 174.550 176.519 0.065 0.000 1.239 38 W CA -1.004 56.441 57.345 0.166 0.000 1.176 38 W CB 0.552 30.110 29.460 0.163 0.000 1.433 38 W HN -0.369 nan 8.180 nan 0.000 0.562 39 L N 3.716 124.967 121.223 0.047 0.000 2.410 39 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 39 L C -0.557 176.191 176.870 -0.203 0.000 0.983 39 L CA -1.092 53.620 54.840 -0.213 0.000 0.822 39 L CB 2.266 44.238 42.059 -0.144 0.000 1.285 39 L HN 0.335 nan 8.230 nan 0.000 0.409 40 L N 5.166 126.138 121.223 -0.418 0.000 2.262 40 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 40 L C -0.441 176.108 176.870 -0.536 0.000 1.035 40 L CA -0.219 54.299 54.840 -0.536 0.000 0.820 40 L CB 1.190 42.582 42.059 -1.112 0.000 1.204 40 L HN 0.569 nan 8.230 nan 0.000 0.424 41 I N 4.868 125.223 120.570 -0.358 0.000 2.308 41 I HA 0.082 4.252 4.170 -0.000 0.000 0.293 41 I C 0.099 176.050 176.117 -0.277 0.000 1.078 41 I CA -0.197 60.947 61.300 -0.261 0.000 1.292 41 I CB 0.831 38.733 38.000 -0.163 0.000 1.423 41 I HN 0.495 nan 8.210 nan 0.000 0.493 42 D N 5.708 125.951 120.400 -0.262 0.000 2.393 42 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 42 D C 1.050 177.311 176.300 -0.065 0.000 1.192 42 D CA -0.131 53.761 54.000 -0.180 0.000 0.882 42 D CB 1.468 42.240 40.800 -0.046 0.000 1.038 42 D HN 0.671 nan 8.370 nan 0.000 0.499 43 G N 3.091 111.846 108.800 -0.075 0.000 2.985 43 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.209 43 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.209 43 G C 1.044 175.919 174.900 -0.042 0.000 1.165 43 G CA -0.097 44.976 45.100 -0.046 0.000 0.776 43 G HN 0.528 nan 8.290 nan 0.000 0.541 44 E N -0.488 119.675 120.200 -0.061 0.000 2.099 44 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 44 E C 0.857 177.280 176.600 -0.295 0.000 0.962 44 E CA 0.214 56.495 56.400 -0.198 0.000 0.826 44 E CB 0.253 29.798 29.700 -0.258 0.000 0.788 44 E HN 0.376 nan 8.360 nan 0.000 0.461 45 H N -1.124 118.020 119.070 0.124 0.000 2.767 45 H HA 0.463 5.019 4.556 -0.000 0.000 0.260 45 H C -0.692 174.698 175.328 0.105 0.000 1.172 45 H CA 0.312 56.431 56.048 0.119 0.000 1.048 45 H CB 1.202 31.052 29.762 0.147 0.000 1.697 45 H HN 0.067 nan 8.280 nan 0.000 0.606 46 A N 1.637 124.558 122.820 0.169 0.000 2.413 46 A HA 0.532 4.852 4.320 -0.000 0.000 0.307 46 A C -2.345 175.279 177.584 0.067 0.000 1.087 46 A CA -1.671 50.433 52.037 0.113 0.000 0.750 46 A CB 1.566 20.624 19.000 0.097 0.000 1.296 46 A HN -0.113 nan 8.150 nan 0.000 0.423 47 P HA 0.124 nan 4.420 nan 0.000 0.226 47 P C -0.806 176.508 177.300 0.023 0.000 1.783 47 P CA 0.119 63.241 63.100 0.036 0.000 0.980 47 P CB -0.380 31.341 31.700 0.035 0.000 1.967 48 N N 2.279 120.989 118.700 0.016 0.000 2.459 48 N HA 0.301 5.041 4.740 -0.000 0.000 0.288 48 N C 0.225 175.736 175.510 0.002 0.000 1.186 48 N CA -0.188 52.865 53.050 0.005 0.000 0.917 48 N CB 1.628 40.109 38.487 -0.009 0.000 1.219 48 N HN 0.289 nan 8.380 nan 0.000 0.525 49 N N -2.246 116.455 118.700 0.001 0.000 3.204 49 N HA 0.204 4.944 4.740 -0.000 0.000 0.285 49 N C 0.418 175.927 175.510 -0.001 0.000 1.536 49 N CA -0.643 52.408 53.050 0.001 0.000 0.832 49 N CB 0.123 38.613 38.487 0.006 0.000 1.645 49 N HN 0.047 nan 8.380 nan 0.000 0.586 50 V N 0.042 119.957 119.914 0.002 0.000 2.392 50 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 50 V C 2.484 178.583 176.094 0.009 0.000 1.059 50 V CA 1.960 64.261 62.300 0.001 0.000 1.051 50 V CB -0.714 31.112 31.823 0.005 0.000 0.658 50 V HN 0.699 nan 8.190 nan 0.000 0.455 51 Q N 0.328 120.137 119.800 0.015 0.000 2.079 51 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 51 Q C 2.450 178.463 176.000 0.021 0.000 0.974 51 Q CA 2.425 58.242 55.803 0.023 0.000 0.840 51 Q CB -0.290 28.462 28.738 0.023 0.000 0.898 51 Q HN 0.826 nan 8.270 nan 0.000 0.430 52 T N -2.511 112.052 114.554 0.014 0.000 2.951 52 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 52 T C 1.994 176.698 174.700 0.005 0.000 1.073 52 T CA 1.027 63.135 62.100 0.013 0.000 1.134 52 T CB -0.424 68.450 68.868 0.010 0.000 0.884 52 T HN 0.028 nan 8.240 nan 0.000 0.479 53 V N 1.802 121.714 119.914 -0.004 0.000 2.295 53 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 53 V C 2.583 178.677 176.094 -0.001 0.000 1.049 53 V CA 1.773 64.063 62.300 -0.016 0.000 1.024 53 V CB -0.966 30.839 31.823 -0.029 0.000 0.648 53 V HN 0.459 nan 8.190 nan 0.000 0.447 54 L N 1.176 122.407 121.223 0.014 0.000 2.013 54 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 54 L C 2.695 179.593 176.870 0.047 0.000 1.073 54 L CA 3.031 57.892 54.840 0.034 0.000 0.753 54 L CB -1.267 40.823 42.059 0.051 0.000 0.890 54 L HN 0.612 nan 8.230 nan 0.000 0.432 55 T N -3.650 110.930 114.554 0.044 0.000 2.867 55 T HA -0.192 4.157 4.350 -0.000 0.000 0.268 55 T C 1.784 176.512 174.700 0.047 0.000 1.057 55 T CA 1.419 63.550 62.100 0.052 0.000 1.136 55 T CB -0.496 68.401 68.868 0.049 0.000 0.874 55 T HN 0.574 nan 8.240 nan 0.000 0.466 56 Q N 0.611 120.427 119.800 0.026 0.000 2.119 56 Q HA 0.155 4.494 4.340 -0.000 0.000 0.201 56 Q C 2.407 178.418 176.000 0.019 0.000 0.972 56 Q CA 1.096 56.906 55.803 0.012 0.000 0.847 56 Q CB -0.407 28.321 28.738 -0.016 0.000 0.903 56 Q HN 0.503 nan 8.270 nan 0.000 0.433 57 L N 0.406 121.642 121.223 0.022 0.000 2.046 57 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 57 L C 2.397 179.309 176.870 0.070 0.000 1.077 57 L CA 1.262 56.122 54.840 0.033 0.000 0.747 57 L CB -0.388 41.685 42.059 0.023 0.000 0.896 57 L HN 0.297 nan 8.230 nan 0.000 0.432 58 Q N -0.345 119.504 119.800 0.081 0.000 2.119 58 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 58 Q C 2.437 178.505 176.000 0.112 0.000 0.972 58 Q CA 1.478 57.345 55.803 0.106 0.000 0.847 58 Q CB -0.193 28.609 28.738 0.107 0.000 0.903 58 Q HN 0.563 nan 8.270 nan 0.000 0.433 59 A N 0.808 123.686 122.820 0.097 0.000 1.898 59 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 59 A C 1.964 179.645 177.584 0.161 0.000 1.181 59 A CA 1.051 53.155 52.037 0.112 0.000 0.620 59 A CB -0.469 18.570 19.000 0.064 0.000 0.819 59 A HN 0.296 nan 8.150 nan 0.000 0.442 60 I N -0.276 120.365 120.570 0.117 0.000 2.546 60 I HA -0.164 4.006 4.170 -0.000 0.000 0.255 60 I C 2.844 179.118 176.117 0.263 0.000 1.163 60 I CA 0.584 61.972 61.300 0.146 0.000 1.457 60 I CB -0.297 37.736 38.000 0.055 0.000 1.092 60 I HN 0.344 nan 8.210 nan 0.000 0.434 61 A N 2.229 125.165 122.820 0.193 0.000 1.915 61 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 61 A C 0.181 177.860 177.584 0.158 0.000 1.198 61 A CA 2.128 54.264 52.037 0.165 0.000 0.647 61 A CB -2.089 17.003 19.000 0.155 0.000 0.825 61 A HN 0.352 nan 8.150 nan 0.000 0.456 62 P HA 0.047 nan 4.420 nan 0.000 0.241 62 P C -0.248 176.983 177.300 -0.114 0.000 1.191 62 P CA 0.468 63.548 63.100 -0.034 0.000 0.771 62 P CB -0.113 31.482 31.700 -0.175 0.000 0.929 63 Y N 1.074 121.405 120.300 0.052 0.000 2.326 63 Y HA 0.230 4.779 4.550 -0.001 0.000 0.324 63 Y C -0.562 175.375 175.900 0.061 0.000 1.291 63 Y CA -2.072 56.059 58.100 0.051 0.000 1.348 63 Y CB -0.124 38.366 38.460 0.050 0.000 1.294 63 Y HN -0.182 nan 8.280 nan 0.000 0.525 64 P HA -0.017 nan 4.420 nan 0.000 0.229 64 P C -0.252 177.159 177.300 0.184 0.000 1.160 64 P CA 0.605 63.803 63.100 0.163 0.000 0.777 64 P CB 0.250 32.029 31.700 0.131 0.000 0.814 65 S N 1.509 117.337 115.700 0.212 0.000 2.549 65 S HA 0.152 4.621 4.470 -0.000 0.000 0.279 65 S C 0.407 175.120 174.600 0.188 0.000 1.321 65 S CA -0.249 58.076 58.200 0.208 0.000 1.054 65 S CB 0.292 63.600 63.200 0.180 0.000 0.899 65 S HN 0.073 nan 8.310 nan 0.000 0.497 66 Q N 3.243 123.176 119.800 0.221 0.000 2.241 66 Q HA 0.413 4.752 4.340 -0.000 0.000 0.254 66 Q C -2.443 173.611 176.000 0.089 0.000 0.917 66 Q CA -2.504 53.396 55.803 0.163 0.000 0.919 66 Q CB 1.098 29.970 28.738 0.223 0.000 1.237 66 Q HN 0.378 nan 8.270 nan 0.000 0.434 67 P HA 0.278 nan 4.420 nan 0.000 0.285 67 P C -0.718 176.482 177.300 -0.166 0.000 1.259 67 P CA -0.373 62.693 63.100 -0.056 0.000 0.794 67 P CB 1.247 32.921 31.700 -0.045 0.000 0.940 68 V N 3.700 123.504 119.914 -0.183 0.000 2.656 68 V HA 0.372 4.492 4.120 -0.000 0.000 0.307 68 V C 0.062 176.017 176.094 -0.231 0.000 1.051 68 V CA -0.778 61.350 62.300 -0.286 0.000 0.893 68 V CB 2.461 34.077 31.823 -0.344 0.000 0.999 68 V HN 0.274 nan 8.190 nan 0.000 0.426 69 V N 4.339 124.118 119.914 -0.224 0.000 2.495 69 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 69 V C -0.064 175.910 176.094 -0.199 0.000 1.031 69 V CA -0.816 61.367 62.300 -0.196 0.000 0.871 69 V CB 1.872 33.611 31.823 -0.141 0.000 0.988 69 V HN 0.870 nan 8.190 nan 0.000 0.432 70 R N 7.035 127.411 120.500 -0.208 0.000 2.215 70 R HA 0.456 4.796 4.340 -0.000 0.000 0.336 70 R C -2.514 173.723 176.300 -0.105 0.000 0.996 70 R CA -1.566 54.436 56.100 -0.164 0.000 0.847 70 R CB 1.546 31.744 30.300 -0.170 0.000 1.127 70 R HN 0.472 nan 8.270 nan 0.000 0.465 71 P HA 0.009 nan 4.420 nan 0.000 0.274 71 P C -0.040 177.255 177.300 -0.008 0.000 1.256 71 P CA -0.237 62.839 63.100 -0.040 0.000 0.795 71 P CB 1.142 32.822 31.700 -0.033 0.000 1.038 72 S N -1.156 114.563 115.700 0.032 0.000 2.489 72 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 72 S C 0.442 175.184 174.600 0.236 0.000 0.995 72 S CA 0.017 58.253 58.200 0.060 0.000 0.934 72 S CB -0.448 62.774 63.200 0.037 0.000 0.771 72 S HN 0.687 nan 8.310 nan 0.000 0.522 73 W N 0.493 121.763 121.300 -0.051 0.000 2.989 73 W HA 0.341 5.001 4.660 -0.001 0.000 0.344 73 W C -1.774 174.731 176.519 -0.024 0.000 1.233 73 W CA -0.925 56.403 57.345 -0.030 0.000 1.187 73 W CB 0.803 30.250 29.460 -0.021 0.000 1.443 73 W HN -0.040 nan 8.180 nan 0.000 0.573 74 N N 3.369 121.606 118.700 -0.771 0.000 2.744 74 N HA 0.028 4.768 4.740 -0.000 0.000 0.290 74 N C -1.152 174.266 175.510 -0.153 0.000 1.206 74 N CA 0.716 53.486 53.050 -0.466 0.000 1.119 74 N CB -0.377 37.748 38.487 -0.603 0.000 1.449 74 N HN 0.334 nan 8.380 nan 0.000 0.514 75 D N 2.112 122.529 120.400 0.028 0.000 2.481 75 D HA 0.356 4.996 4.640 -0.000 0.000 0.246 75 D C -1.797 174.529 176.300 0.044 0.000 1.109 75 D CA -2.189 51.884 54.000 0.122 0.000 0.845 75 D CB 1.820 42.737 40.800 0.195 0.000 1.160 75 D HN 0.165 nan 8.370 nan 0.000 0.534 76 P HA -0.137 nan 4.420 nan 0.000 0.220 76 P C 1.430 178.737 177.300 0.012 0.000 1.148 76 P CA 0.465 63.570 63.100 0.008 0.000 0.803 76 P CB 0.454 32.159 31.700 0.009 0.000 0.782 77 V N 0.396 120.327 119.914 0.027 0.000 2.323 77 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 77 V C 2.988 179.092 176.094 0.018 0.000 1.041 77 V CA 1.848 64.162 62.300 0.023 0.000 1.025 77 V CB -1.328 30.512 31.823 0.029 0.000 0.656 77 V HN 0.125 nan 8.190 nan 0.000 0.451 78 Q N -0.276 119.540 119.800 0.027 0.000 2.050 78 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 78 Q C 2.249 178.247 176.000 -0.003 0.000 0.980 78 Q CA 2.062 57.876 55.803 0.018 0.000 0.840 78 Q CB -0.193 28.566 28.738 0.036 0.000 0.898 78 Q HN 0.630 nan 8.270 nan 0.000 0.424 79 I N 1.310 121.874 120.570 -0.012 0.000 2.163 79 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 79 I C 2.469 178.564 176.117 -0.037 0.000 1.085 79 I CA 1.839 63.118 61.300 -0.036 0.000 1.347 79 I CB -0.439 37.532 38.000 -0.048 0.000 1.044 79 I HN 0.298 nan 8.210 nan 0.000 0.408 80 K N 1.008 121.394 120.400 -0.025 0.000 2.097 80 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 80 K C 1.900 178.491 176.600 -0.016 0.000 1.049 80 K CA 1.487 57.761 56.287 -0.022 0.000 0.933 80 K CB -0.404 32.093 32.500 -0.005 0.000 0.717 80 K HN 0.418 nan 8.250 nan 0.000 0.442 81 Q N 0.838 120.632 119.800 -0.010 0.000 2.123 81 Q HA 0.003 4.343 4.340 -0.000 0.000 0.199 81 Q C 2.293 178.282 176.000 -0.019 0.000 0.966 81 Q CA 1.203 57.002 55.803 -0.007 0.000 0.845 81 Q CB -0.128 28.611 28.738 0.001 0.000 0.907 81 Q HN 0.335 nan 8.270 nan 0.000 0.439 82 L N 0.343 121.550 121.223 -0.027 0.000 2.056 82 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 82 L C 2.274 179.115 176.870 -0.048 0.000 1.078 82 L CA 0.929 55.746 54.840 -0.039 0.000 0.749 82 L CB -0.425 41.604 42.059 -0.050 0.000 0.901 82 L HN 0.261 nan 8.230 nan 0.000 0.433 83 L N -0.560 120.632 121.223 -0.051 0.000 2.083 83 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 83 L C 2.243 179.084 176.870 -0.049 0.000 1.083 83 L CA 1.043 55.852 54.840 -0.052 0.000 0.752 83 L CB -0.754 41.267 42.059 -0.064 0.000 0.899 83 L HN 0.300 nan 8.230 nan 0.000 0.433 84 D N 0.174 120.547 120.400 -0.044 0.000 2.123 84 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 84 D C 2.078 178.317 176.300 -0.102 0.000 0.992 84 D CA 1.744 55.707 54.000 -0.062 0.000 0.833 84 D CB -0.118 40.663 40.800 -0.032 0.000 0.954 84 D HN 0.363 nan 8.370 nan 0.000 0.455 85 V N -3.312 116.561 119.914 -0.068 0.000 3.573 85 V HA 0.441 4.561 4.120 -0.000 0.000 0.270 85 V C 1.381 177.425 176.094 -0.084 0.000 1.221 85 V CA 0.817 63.078 62.300 -0.064 0.000 1.163 85 V CB 0.031 31.846 31.823 -0.014 0.000 0.847 85 V HN 0.246 nan 8.190 nan 0.000 0.468 86 G N -0.655 108.091 108.800 -0.091 0.000 2.175 86 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.182 86 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.182 86 G C 0.112 174.983 174.900 -0.047 0.000 1.003 86 G CA -0.079 44.974 45.100 -0.079 0.000 0.666 86 G HN 0.573 nan 8.290 nan 0.000 0.506 87 T N 1.029 115.551 114.554 -0.053 0.000 2.902 87 T HA 0.361 4.711 4.350 -0.000 0.000 0.301 87 T C 1.243 175.906 174.700 -0.062 0.000 1.012 87 T CA 0.769 62.830 62.100 -0.064 0.000 1.151 87 T CB 1.338 70.160 68.868 -0.077 0.000 0.946 87 T HN 0.411 nan 8.240 nan 0.000 0.542 88 Q N 0.870 120.629 119.800 -0.069 0.000 2.280 88 Q HA 0.130 4.470 4.340 -0.000 0.000 0.244 88 Q C 0.019 175.960 176.000 -0.098 0.000 0.847 88 Q CA 0.279 56.042 55.803 -0.066 0.000 0.945 88 Q CB 1.003 29.720 28.738 -0.035 0.000 1.115 88 Q HN 0.527 nan 8.270 nan 0.000 0.513 89 T N 1.142 115.608 114.554 -0.147 0.000 2.840 89 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 89 T C -0.855 173.703 174.700 -0.237 0.000 0.991 89 T CA -0.376 61.596 62.100 -0.214 0.000 0.964 89 T CB 1.232 69.883 68.868 -0.360 0.000 0.954 89 T HN 0.010 nan 8.240 nan 0.000 0.438 90 L N 3.410 124.508 121.223 -0.207 0.000 2.329 90 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 90 L C -0.872 175.880 176.870 -0.197 0.000 1.014 90 L CA -1.174 53.555 54.840 -0.184 0.000 0.814 90 L CB 1.835 43.811 42.059 -0.139 0.000 1.257 90 L HN 0.396 nan 8.230 nan 0.000 0.424 91 L N 4.754 125.860 121.223 -0.195 0.000 2.295 91 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 91 L C -0.685 176.107 176.870 -0.131 0.000 1.018 91 L CA -0.243 54.496 54.840 -0.169 0.000 0.841 91 L CB 1.405 43.333 42.059 -0.219 0.000 1.218 91 L HN 0.238 nan 8.230 nan 0.000 0.424 92 V N 7.986 127.839 119.914 -0.102 0.000 2.406 92 V HA 0.466 4.586 4.120 -0.000 0.000 0.272 92 V C -1.893 174.135 176.094 -0.111 0.000 1.043 92 V CA -1.334 60.895 62.300 -0.119 0.000 0.915 92 V CB 0.964 32.706 31.823 -0.134 0.000 0.988 92 V HN 0.671 nan 8.190 nan 0.000 0.466 93 P HA 0.246 nan 4.420 nan 0.000 0.276 93 P C 0.195 177.366 177.300 -0.216 0.000 1.244 93 P CA -0.309 62.745 63.100 -0.076 0.000 0.801 93 P CB 0.558 32.263 31.700 0.009 0.000 1.006 94 M N -1.770 117.778 119.600 -0.086 0.000 2.297 94 M HA -0.131 4.349 4.480 -0.000 0.000 0.200 94 M C -1.011 175.158 176.300 -0.219 0.000 0.414 94 M CA 0.468 55.692 55.300 -0.127 0.000 0.449 94 M CB -2.536 29.993 32.600 -0.118 0.000 1.436 94 M HN 0.054 nan 8.290 nan 0.000 0.912 95 V N 1.814 121.654 119.914 -0.124 0.000 2.368 95 V HA 0.103 4.223 4.120 -0.000 0.000 0.266 95 V C 1.488 177.560 176.094 -0.037 0.000 1.045 95 V CA -0.034 62.201 62.300 -0.107 0.000 0.899 95 V CB 1.534 33.310 31.823 -0.078 0.000 1.006 95 V HN 0.450 nan 8.190 nan 0.000 0.470 96 Q N 3.335 123.117 119.800 -0.030 0.000 2.378 96 Q HA 0.169 4.509 4.340 -0.000 0.000 0.216 96 Q C 0.220 176.225 176.000 0.007 0.000 0.892 96 Q CA 0.335 56.141 55.803 0.006 0.000 0.931 96 Q CB 0.736 29.490 28.738 0.028 0.000 1.086 96 Q HN 1.007 nan 8.270 nan 0.000 0.528 97 N N -2.648 116.050 118.700 -0.003 0.000 3.020 97 N HA 0.345 5.085 4.740 -0.000 0.000 0.248 97 N C -0.061 175.445 175.510 -0.006 0.000 1.480 97 N CA 0.025 53.076 53.050 0.001 0.000 0.874 97 N CB 0.159 38.651 38.487 0.008 0.000 1.433 97 N HN -0.183 nan 8.380 nan 0.000 0.530 98 A N -0.405 122.413 122.820 -0.003 0.000 1.930 98 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 98 A C 1.188 178.766 177.584 -0.010 0.000 1.175 98 A CA 1.712 53.745 52.037 -0.007 0.000 0.627 98 A CB -0.895 18.103 19.000 -0.003 0.000 0.815 98 A HN 0.720 nan 8.150 nan 0.000 0.443 99 D N 0.021 120.417 120.400 -0.007 0.000 2.123 99 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 99 D C 1.920 178.210 176.300 -0.016 0.000 0.992 99 D CA 1.574 55.570 54.000 -0.007 0.000 0.833 99 D CB -0.349 40.452 40.800 0.001 0.000 0.954 99 D HN 0.658 nan 8.370 nan 0.000 0.455 100 E N 0.481 120.667 120.200 -0.023 0.000 2.072 100 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 100 E C 2.134 178.697 176.600 -0.061 0.000 0.985 100 E CA 0.887 57.258 56.400 -0.049 0.000 0.801 100 E CB -0.052 29.607 29.700 -0.067 0.000 0.750 100 E HN 0.187 nan 8.360 nan 0.000 0.452 101 A N 1.640 124.432 122.820 -0.047 0.000 1.908 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 101 A C 2.084 179.643 177.584 -0.041 0.000 1.181 101 A CA 1.379 53.391 52.037 -0.043 0.000 0.627 101 A CB -0.428 18.557 19.000 -0.025 0.000 0.818 101 A HN 0.075 nan 8.150 nan 0.000 0.445 102 R N -0.549 119.932 120.500 -0.031 0.000 2.096 102 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 102 R C 2.126 178.406 176.300 -0.033 0.000 1.127 102 R CA 1.664 57.748 56.100 -0.028 0.000 0.968 102 R CB -0.297 29.992 30.300 -0.019 0.000 0.861 102 R HN 0.707 nan 8.270 nan 0.000 0.440 103 E N 0.187 120.366 120.200 -0.035 0.000 2.106 103 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 103 E C 1.994 178.564 176.600 -0.049 0.000 0.984 103 E CA 1.118 57.498 56.400 -0.034 0.000 0.806 103 E CB -0.072 29.610 29.700 -0.030 0.000 0.750 103 E HN 0.343 nan 8.360 nan 0.000 0.458 104 A N 0.843 123.624 122.820 -0.065 0.000 1.877 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 104 A C 2.500 180.042 177.584 -0.071 0.000 1.186 104 A CA 1.245 53.235 52.037 -0.079 0.000 0.620 104 A CB -0.719 18.225 19.000 -0.094 0.000 0.822 104 A HN 0.121 nan 8.150 nan 0.000 0.443 105 V N 0.039 119.916 119.914 -0.061 0.000 2.295 105 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 105 V C 2.629 178.685 176.094 -0.063 0.000 1.049 105 V CA 2.322 64.585 62.300 -0.062 0.000 1.024 105 V CB -0.842 30.952 31.823 -0.050 0.000 0.648 105 V HN 0.530 nan 8.190 nan 0.000 0.447 106 R N 0.146 120.616 120.500 -0.050 0.000 2.120 106 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 106 R C 2.315 178.583 176.300 -0.053 0.000 1.123 106 R CA 1.320 57.394 56.100 -0.044 0.000 0.975 106 R CB -0.555 29.729 30.300 -0.027 0.000 0.866 106 R HN 0.540 nan 8.270 nan 0.000 0.446 107 A N 0.644 123.431 122.820 -0.056 0.000 2.125 107 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 107 A C 2.031 179.560 177.584 -0.092 0.000 1.156 107 A CA 1.752 53.753 52.037 -0.059 0.000 0.671 107 A CB -0.483 18.486 19.000 -0.051 0.000 0.794 107 A HN 0.470 nan 8.150 nan 0.000 0.459 108 T N -3.400 111.087 114.554 -0.113 0.000 3.086 108 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 108 T C 0.661 175.222 174.700 -0.231 0.000 1.074 108 T CA -0.300 61.705 62.100 -0.158 0.000 0.988 108 T CB -0.018 68.770 68.868 -0.133 0.000 0.988 108 T HN 0.385 nan 8.240 nan 0.000 0.530 109 R N 0.352 120.733 120.500 -0.197 0.000 2.599 109 R HA 0.544 4.883 4.340 -0.000 0.000 0.295 109 R C -1.233 174.969 176.300 -0.164 0.000 0.963 109 R CA -0.871 55.105 56.100 -0.207 0.000 0.883 109 R CB 1.130 31.369 30.300 -0.101 0.000 1.171 109 R HN 0.158 nan 8.270 nan 0.000 0.450 110 Y N 1.962 122.243 120.300 -0.033 0.000 2.426 110 Y HA 0.119 4.669 4.550 -0.000 0.000 0.344 110 Y C -1.700 174.186 175.900 -0.023 0.000 1.256 110 Y CA -1.939 56.147 58.100 -0.024 0.000 1.451 110 Y CB -0.129 38.312 38.460 -0.031 0.000 1.342 110 Y HN 0.379 nan 8.280 nan 0.000 0.600 111 P HA -0.020 nan 4.420 nan 0.000 0.267 111 P C -1.778 175.560 177.300 0.063 0.000 1.200 111 P CA -0.698 62.451 63.100 0.082 0.000 0.772 111 P CB 0.196 31.932 31.700 0.059 0.000 0.855 112 P HA 0.068 nan 4.420 nan 0.000 0.249 112 P C 0.651 177.962 177.300 0.019 0.000 1.229 112 P CA 0.452 63.566 63.100 0.023 0.000 0.788 112 P CB 0.031 31.738 31.700 0.012 0.000 1.072 113 A N -0.382 122.451 122.820 0.022 0.000 2.072 113 A HA 0.472 4.792 4.320 -0.000 0.000 0.216 113 A C 1.275 178.856 177.584 -0.004 0.000 1.156 113 A CA 1.173 53.212 52.037 0.003 0.000 0.701 113 A CB -0.415 18.582 19.000 -0.005 0.000 0.816 113 A HN 0.385 nan 8.150 nan 0.000 0.458 114 G N -1.147 107.656 108.800 0.006 0.000 2.664 114 G HA2 0.421 4.381 3.960 -0.000 0.000 0.303 114 G HA3 0.421 4.381 3.960 -0.000 0.000 0.303 114 G C 0.021 174.930 174.900 0.015 0.000 1.243 114 G CA 0.064 45.160 45.100 -0.006 0.000 0.826 114 G HN 0.562 nan 8.290 nan 0.000 0.498 115 I N -1.822 118.751 120.570 0.004 0.000 4.009 115 I HA 0.521 4.690 4.170 -0.000 0.000 0.331 115 I C 0.701 176.838 176.117 0.033 0.000 1.462 115 I CA -0.439 60.875 61.300 0.022 0.000 1.117 115 I CB 0.468 38.475 38.000 0.012 0.000 1.091 115 I HN 0.161 nan 8.210 nan 0.000 0.410 116 R N 2.503 123.010 120.500 0.013 0.000 2.522 116 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 116 R C 0.423 176.849 176.300 0.210 0.000 1.032 116 R CA 0.331 56.441 56.100 0.018 0.000 1.049 116 R CB 0.664 30.824 30.300 -0.234 0.000 0.956 116 R HN 0.455 nan 8.270 nan 0.000 0.422 117 G N 2.750 111.661 108.800 0.185 0.000 2.358 117 G HA2 0.210 4.169 3.960 -0.000 0.000 0.273 117 G HA3 0.210 4.169 3.960 -0.000 0.000 0.273 117 G C 1.121 176.190 174.900 0.282 0.000 1.215 117 G CA -0.464 44.750 45.100 0.190 0.000 0.910 117 G HN 0.625 nan 8.290 nan 0.000 0.467 118 V N 1.957 121.944 119.914 0.122 0.000 2.594 118 V HA -0.039 4.081 4.120 -0.000 0.000 0.253 118 V C 2.470 178.545 176.094 -0.033 0.000 1.069 118 V CA 1.925 64.140 62.300 -0.141 0.000 1.082 118 V CB -0.963 30.670 31.823 -0.316 0.000 0.680 118 V HN 0.607 nan 8.190 nan 0.000 0.469 119 G N 1.110 109.918 108.800 0.013 0.000 2.462 119 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 119 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 119 G C 1.547 176.461 174.900 0.024 0.000 1.121 119 G CA 1.246 46.353 45.100 0.011 0.000 0.758 119 G HN 0.872 nan 8.290 nan 0.000 0.559 120 S N -0.197 115.536 115.700 0.054 0.000 2.572 120 S HA 0.569 5.038 4.470 -0.000 0.000 0.228 120 S C 2.063 176.677 174.600 0.024 0.000 0.963 120 S CA 0.700 58.923 58.200 0.039 0.000 0.939 120 S CB 0.717 63.945 63.200 0.046 0.000 0.804 120 S HN 0.436 nan 8.310 nan 0.000 0.480 121 A N 2.317 125.165 122.820 0.048 0.000 2.024 121 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 121 A C 2.022 179.498 177.584 -0.180 0.000 1.164 121 A CA 1.485 53.530 52.037 0.013 0.000 0.643 121 A CB -0.797 18.266 19.000 0.104 0.000 0.806 121 A HN 0.831 nan 8.150 nan 0.000 0.451 122 L N -2.321 118.837 121.223 -0.108 0.000 2.633 122 L HA 0.393 4.733 4.340 -0.000 0.000 0.235 122 L C 1.245 178.015 176.870 -0.166 0.000 1.163 122 L CA 0.280 55.053 54.840 -0.111 0.000 0.859 122 L CB -1.788 40.265 42.059 -0.010 0.000 0.973 122 L HN 0.257 nan 8.230 nan 0.000 0.451 123 A N 0.548 123.223 122.820 -0.242 0.000 2.495 123 A HA 0.254 4.574 4.320 -0.000 0.000 0.260 123 A C 1.869 178.892 177.584 -0.936 0.000 1.608 123 A CA 0.392 52.218 52.037 -0.352 0.000 0.834 123 A CB -0.224 18.674 19.000 -0.170 0.000 1.526 123 A HN 0.367 nan 8.150 nan 0.000 0.578 124 R N -1.358 118.607 120.500 -0.893 0.000 2.152 124 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 124 R C 2.040 177.896 176.300 -0.740 0.000 1.117 124 R CA 1.442 56.810 56.100 -1.219 0.000 0.981 124 R CB -0.587 29.350 30.300 -0.604 0.000 0.870 124 R HN 0.712 nan 8.270 nan 0.000 0.451 125 A N 0.580 123.090 122.820 -0.515 0.000 1.903 125 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 125 A C 1.961 179.155 177.584 -0.650 0.000 1.191 125 A CA 2.186 53.979 52.037 -0.406 0.000 0.638 125 A CB -0.592 18.236 19.000 -0.286 0.000 0.823 125 A HN 0.557 nan 8.150 nan 0.000 0.451 126 S N -2.196 112.963 115.700 -0.902 0.000 2.614 126 S HA 0.262 4.732 4.470 -0.000 0.000 0.230 126 S C 0.357 174.672 174.600 -0.476 0.000 0.952 126 S CA -0.093 57.573 58.200 -0.890 0.000 0.949 126 S CB 0.063 62.719 63.200 -0.906 0.000 0.786 126 S HN 0.396 nan 8.310 nan 0.000 0.478 127 R N 1.299 121.491 120.500 -0.513 0.000 3.251 127 R HA -0.160 4.180 4.340 -0.000 0.000 0.249 127 R C -0.625 175.613 176.300 -0.102 0.000 0.949 127 R CA 0.851 56.732 56.100 -0.364 0.000 0.645 127 R CB -2.941 27.459 30.300 0.166 0.000 1.065 127 R HN 0.824 nan 8.270 nan 0.000 0.452 128 W N -1.049 120.176 121.300 -0.125 0.000 5.563 128 W HA -0.302 4.358 4.660 -0.000 0.000 0.396 128 W C 0.453 176.884 176.519 -0.147 0.000 1.519 128 W CA 0.676 57.954 57.345 -0.111 0.000 0.953 128 W CB -2.301 27.122 29.460 -0.062 0.000 2.691 128 W HN 0.593 nan 8.180 nan 0.000 1.444 129 N N -1.700 116.934 118.700 -0.110 0.000 2.818 129 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 129 N C 0.938 176.350 175.510 -0.164 0.000 1.108 129 N CA 1.648 54.630 53.050 -0.114 0.000 0.745 129 N CB -1.169 37.292 38.487 -0.044 0.000 1.104 129 N HN 0.352 nan 8.380 nan 0.000 0.557 130 R N 0.183 120.498 120.500 -0.309 0.000 2.237 130 R HA 0.373 4.713 4.340 -0.000 0.000 0.195 130 R C 0.742 176.720 176.300 -0.537 0.000 0.956 130 R CA 0.267 56.005 56.100 -0.603 0.000 1.029 130 R CB 0.473 29.949 30.300 -1.373 0.000 0.972 130 R HN 0.366 nan 8.270 nan 0.000 0.493 131 I N 3.416 123.810 120.570 -0.293 0.000 2.436 131 I HA 0.116 4.285 4.170 -0.000 0.000 0.289 131 I C -2.035 174.104 176.117 0.036 0.000 1.083 131 I CA -1.977 59.305 61.300 -0.030 0.000 1.372 131 I CB 0.887 38.954 38.000 0.112 0.000 1.408 131 I HN -0.157 nan 8.210 nan 0.000 0.516 132 P HA 0.061 nan 4.420 nan 0.000 0.271 132 P C -0.483 176.853 177.300 0.060 0.000 1.216 132 P CA 0.089 63.216 63.100 0.045 0.000 0.771 132 P CB 0.356 32.084 31.700 0.048 0.000 0.864 133 D N 0.381 120.809 120.400 0.047 0.000 2.772 133 D HA -0.260 4.379 4.640 -0.000 0.000 0.233 133 D C 0.624 176.942 176.300 0.030 0.000 1.143 133 D CA 0.684 54.700 54.000 0.028 0.000 0.700 133 D CB -1.585 39.219 40.800 0.006 0.000 1.076 133 D HN 0.524 nan 8.370 nan 0.000 0.430 134 Y N 0.683 120.971 120.300 -0.020 0.000 2.081 134 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 134 Y C 2.266 178.184 175.900 0.029 0.000 1.163 134 Y CA 2.032 60.130 58.100 -0.002 0.000 1.135 134 Y CB -0.375 38.074 38.460 -0.019 0.000 0.970 134 Y HN 0.258 nan 8.280 nan 0.000 0.498 135 L N -0.335 120.859 121.223 -0.049 0.000 2.079 135 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 135 L C 2.286 179.080 176.870 -0.127 0.000 1.081 135 L CA 1.573 56.322 54.840 -0.151 0.000 0.752 135 L CB -0.546 41.396 42.059 -0.196 0.000 0.896 135 L HN 0.261 nan 8.230 nan 0.000 0.433 136 Q N -0.279 119.460 119.800 -0.103 0.000 2.245 136 Q HA -0.104 4.235 4.340 -0.000 0.000 0.201 136 Q C 1.945 177.894 176.000 -0.085 0.000 0.955 136 Q CA 1.112 56.873 55.803 -0.070 0.000 0.870 136 Q CB 0.051 28.760 28.738 -0.049 0.000 0.945 136 Q HN 0.364 nan 8.270 nan 0.000 0.461 137 K N -0.641 119.672 120.400 -0.144 0.000 2.352 137 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 137 K C 1.794 178.270 176.600 -0.207 0.000 1.038 137 K CA 0.534 56.734 56.287 -0.146 0.000 1.023 137 K CB 0.263 32.691 32.500 -0.120 0.000 0.840 137 K HN 0.116 nan 8.250 nan 0.000 0.519 138 A N 1.952 124.569 122.820 -0.339 0.000 1.877 138 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 138 A C 1.713 179.170 177.584 -0.210 0.000 1.186 138 A CA 1.649 53.452 52.037 -0.390 0.000 0.620 138 A CB -0.494 18.160 19.000 -0.577 0.000 0.822 138 A HN 0.183 nan 8.150 nan 0.000 0.443 139 N N 0.809 119.421 118.700 -0.147 0.000 2.094 139 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 139 N C 0.999 176.448 175.510 -0.102 0.000 1.023 139 N CA 1.678 54.653 53.050 -0.126 0.000 0.857 139 N CB -0.466 37.980 38.487 -0.068 0.000 1.013 139 N HN 0.434 nan 8.380 nan 0.000 0.426 140 D N 0.186 120.535 120.400 -0.085 0.000 2.312 140 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 140 D C 1.213 177.473 176.300 -0.067 0.000 0.964 140 D CA 0.589 54.548 54.000 -0.068 0.000 0.877 140 D CB 0.036 40.803 40.800 -0.056 0.000 0.924 140 D HN 0.278 nan 8.370 nan 0.000 0.515 141 Q N -0.567 119.186 119.800 -0.078 0.000 2.319 141 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 141 Q C 0.452 176.416 176.000 -0.061 0.000 0.896 141 Q CA 0.062 55.828 55.803 -0.060 0.000 0.942 141 Q CB 0.430 29.137 28.738 -0.053 0.000 1.083 141 Q HN 0.255 nan 8.270 nan 0.000 0.510 142 M N 0.185 119.736 119.600 -0.082 0.000 2.217 142 M HA 0.098 4.578 4.480 -0.000 0.000 0.354 142 M C -0.046 176.209 176.300 -0.075 0.000 1.225 142 M CA -0.361 54.887 55.300 -0.087 0.000 1.137 142 M CB 0.709 33.241 32.600 -0.114 0.000 1.576 142 M HN -0.007 nan 8.290 nan 0.000 0.461 143 C N 4.916 124.170 119.300 -0.077 0.000 2.344 143 C HA 0.712 5.171 4.460 -0.000 0.000 0.326 143 C C -0.608 174.319 174.990 -0.105 0.000 1.201 143 C CA -0.463 58.511 59.018 -0.073 0.000 1.410 143 C CB 0.173 27.899 27.740 -0.024 0.000 2.070 143 C HN 0.658 nan 8.230 nan 0.000 0.445 144 V N 7.912 127.768 119.914 -0.097 0.000 2.370 144 V HA 0.484 4.604 4.120 -0.000 0.000 0.283 144 V C -0.156 175.883 176.094 -0.092 0.000 1.023 144 V CA -0.235 62.006 62.300 -0.099 0.000 0.857 144 V CB 1.348 33.123 31.823 -0.080 0.000 0.985 144 V HN 0.757 nan 8.190 nan 0.000 0.443 145 L N 6.194 127.353 121.223 -0.108 0.000 2.341 145 L HA 0.762 5.102 4.340 -0.000 0.000 0.278 145 L C -0.344 176.537 176.870 0.019 0.000 1.005 145 L CA -0.952 53.858 54.840 -0.049 0.000 0.818 145 L CB 1.974 43.928 42.059 -0.175 0.000 1.259 145 L HN 0.554 nan 8.230 nan 0.000 0.418 146 V N 0.114 120.083 119.914 0.092 0.000 2.513 146 V HA 0.513 4.632 4.120 -0.000 0.000 0.299 146 V C -0.394 175.799 176.094 0.165 0.000 1.035 146 V CA -0.710 61.632 62.300 0.069 0.000 0.889 146 V CB 1.568 33.406 31.823 0.025 0.000 0.988 146 V HN 0.814 nan 8.190 nan 0.000 0.440 147 Q N 4.313 124.200 119.800 0.144 0.000 2.267 147 Q HA 0.624 4.964 4.340 -0.000 0.000 0.255 147 Q C -0.400 175.700 176.000 0.166 0.000 0.923 147 Q CA -0.429 55.533 55.803 0.266 0.000 0.925 147 Q CB 2.191 31.091 28.738 0.269 0.000 1.195 147 Q HN 0.932 nan 8.270 nan 0.000 0.417 148 I N -0.250 120.420 120.570 0.166 0.000 2.378 148 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 148 I C 0.143 176.310 176.117 0.083 0.000 0.992 148 I CA -0.382 60.970 61.300 0.087 0.000 1.154 148 I CB 1.100 39.127 38.000 0.046 0.000 1.315 148 I HN 0.764 nan 8.210 nan 0.000 0.448 149 E N 3.588 123.836 120.200 0.079 0.000 2.858 149 E HA 0.193 4.543 4.350 -0.000 0.000 0.195 149 E C -0.489 176.152 176.600 0.068 0.000 0.952 149 E CA -0.365 56.084 56.400 0.081 0.000 1.294 149 E CB 0.625 30.403 29.700 0.129 0.000 1.048 149 E HN 0.764 nan 8.360 nan 0.000 0.485 150 T N -2.489 112.098 114.554 0.055 0.000 2.864 150 T HA 0.430 4.779 4.350 -0.000 0.000 0.299 150 T C 0.650 175.373 174.700 0.039 0.000 1.166 150 T CA -0.892 61.239 62.100 0.052 0.000 1.007 150 T CB 2.299 71.203 68.868 0.060 0.000 1.219 150 T HN -0.044 nan 8.240 nan 0.000 0.506 151 R N 0.164 120.687 120.500 0.038 0.000 2.105 151 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 151 R C 2.189 178.505 176.300 0.027 0.000 1.135 151 R CA 1.873 57.992 56.100 0.032 0.000 0.967 151 R CB -0.383 29.936 30.300 0.032 0.000 0.861 151 R HN 0.813 nan 8.270 nan 0.000 0.442 152 E N 1.005 121.224 120.200 0.031 0.000 2.058 152 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 152 E C 1.838 178.453 176.600 0.025 0.000 0.997 152 E CA 1.793 58.210 56.400 0.028 0.000 0.801 152 E CB -0.199 29.522 29.700 0.035 0.000 0.746 152 E HN 0.322 nan 8.360 nan 0.000 0.450 153 A N 0.398 123.235 122.820 0.028 0.000 1.933 153 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 153 A C 2.217 179.811 177.584 0.016 0.000 1.175 153 A CA 1.845 53.896 52.037 0.023 0.000 0.628 153 A CB -0.485 18.533 19.000 0.030 0.000 0.814 153 A HN 0.301 nan 8.150 nan 0.000 0.444 154 M N -0.312 119.297 119.600 0.014 0.000 2.117 154 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 154 M C 2.134 178.438 176.300 0.007 0.000 1.065 154 M CA 1.948 57.251 55.300 0.006 0.000 1.114 154 M CB -1.097 31.506 32.600 0.004 0.000 1.361 154 M HN 0.566 nan 8.290 nan 0.000 0.408 155 K N 0.439 120.846 120.400 0.011 0.000 2.074 155 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 155 K C 1.110 177.715 176.600 0.009 0.000 1.048 155 K CA 1.414 57.707 56.287 0.010 0.000 0.926 155 K CB -0.005 32.503 32.500 0.013 0.000 0.713 155 K HN 0.315 nan 8.250 nan 0.000 0.444 156 N N 1.081 119.787 118.700 0.010 0.000 2.383 156 N HA -0.059 4.681 4.740 -0.000 0.000 0.192 156 N C 1.280 176.794 175.510 0.007 0.000 1.141 156 N CA 0.113 53.168 53.050 0.008 0.000 0.851 156 N CB 0.199 38.692 38.487 0.010 0.000 0.976 156 N HN 0.145 nan 8.380 nan 0.000 0.465 157 L N 2.308 123.534 121.223 0.006 0.000 2.042 157 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 157 L C -0.918 175.954 176.870 0.004 0.000 1.076 157 L CA 2.091 56.934 54.840 0.005 0.000 0.749 157 L CB -1.310 40.749 42.059 0.000 0.000 0.893 157 L HN 0.004 nan 8.230 nan 0.000 0.432 158 P HA -0.178 nan 4.420 nan 0.000 0.216 158 P C 1.385 178.686 177.300 0.002 0.000 1.150 158 P CA 1.401 64.502 63.100 0.002 0.000 0.837 158 P CB 0.034 31.735 31.700 0.001 0.000 0.786 159 Q N -0.952 118.849 119.800 0.003 0.000 2.123 159 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 159 Q C 2.173 178.173 176.000 0.001 0.000 0.966 159 Q CA 1.073 56.877 55.803 0.002 0.000 0.845 159 Q CB -0.981 27.758 28.738 0.002 0.000 0.907 159 Q HN 0.249 nan 8.270 nan 0.000 0.439 160 I N -0.025 120.546 120.570 0.003 0.000 2.208 160 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 160 I C 1.790 177.910 176.117 0.005 0.000 1.097 160 I CA 1.058 62.360 61.300 0.003 0.000 1.363 160 I CB -0.229 37.775 38.000 0.008 0.000 1.051 160 I HN 0.193 nan 8.210 nan 0.000 0.413 161 L N 0.146 121.373 121.223 0.006 0.000 2.191 161 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 161 L C 1.641 178.512 176.870 0.002 0.000 1.103 161 L CA 1.002 55.847 54.840 0.007 0.000 0.769 161 L CB -0.558 41.505 42.059 0.007 0.000 0.908 161 L HN 0.249 nan 8.230 nan 0.000 0.438 162 D N -0.533 119.867 120.400 0.000 0.000 2.371 162 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 162 D C 0.496 176.793 176.300 -0.005 0.000 0.986 162 D CA 0.406 54.405 54.000 -0.002 0.000 0.899 162 D CB 0.096 40.894 40.800 -0.002 0.000 0.902 162 D HN 0.030 nan 8.370 nan 0.000 0.530 163 V N 2.050 121.961 119.914 -0.006 0.000 2.455 163 V HA -0.006 4.114 4.120 -0.000 0.000 0.273 163 V C 0.759 176.845 176.094 -0.013 0.000 1.045 163 V CA -0.618 61.676 62.300 -0.010 0.000 0.976 163 V CB 1.362 33.178 31.823 -0.012 0.000 0.993 163 V HN 0.012 nan 8.190 nan 0.000 0.475 164 E N 3.536 123.727 120.200 -0.015 0.000 2.376 164 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 164 E C 1.167 177.752 176.600 -0.024 0.000 1.009 164 E CA 1.060 57.449 56.400 -0.018 0.000 0.902 164 E CB 0.989 30.678 29.700 -0.018 0.000 0.972 164 E HN 0.992 nan 8.360 nan 0.000 0.439 165 G N 3.112 111.895 108.800 -0.028 0.000 2.213 165 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.236 165 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.236 165 G C 0.202 175.080 174.900 -0.037 0.000 0.991 165 G CA 0.094 45.172 45.100 -0.037 0.000 0.629 165 G HN 0.502 nan 8.290 nan 0.000 0.517 166 V N 2.500 122.398 119.914 -0.027 0.000 2.421 166 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 166 V C 0.980 177.065 176.094 -0.015 0.000 1.031 166 V CA 0.687 62.975 62.300 -0.019 0.000 1.032 166 V CB 1.223 33.043 31.823 -0.005 0.000 1.009 166 V HN 0.316 nan 8.190 nan 0.000 0.477 167 D N 3.608 123.991 120.400 -0.028 0.000 2.301 167 D HA 0.176 4.816 4.640 -0.000 0.000 0.206 167 D C 0.885 177.182 176.300 -0.005 0.000 0.979 167 D CA 0.960 54.939 54.000 -0.035 0.000 0.874 167 D CB 0.992 41.751 40.800 -0.069 0.000 0.968 167 D HN 0.677 nan 8.370 nan 0.000 0.510 168 G N -0.394 108.425 108.800 0.033 0.000 2.704 168 G HA2 0.492 4.452 3.960 -0.000 0.000 0.293 168 G HA3 0.492 4.452 3.960 -0.000 0.000 0.293 168 G C -1.660 173.393 174.900 0.255 0.000 1.421 168 G CA -0.408 44.803 45.100 0.185 0.000 0.870 168 G HN -0.079 nan 8.290 nan 0.000 0.492 169 V N 1.083 121.197 119.914 0.333 0.000 2.525 169 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 169 V C -1.118 175.140 176.094 0.274 0.000 1.034 169 V CA -0.680 61.773 62.300 0.254 0.000 0.863 169 V CB 1.401 33.294 31.823 0.117 0.000 0.999 169 V HN 0.726 nan 8.190 nan 0.000 0.423 170 F N 6.081 126.133 119.950 0.171 0.000 2.421 170 F HA 0.728 5.255 4.527 -0.000 0.000 0.337 170 F C -0.223 175.586 175.800 0.016 0.000 1.105 170 F CA -0.562 57.474 58.000 0.061 0.000 1.049 170 F CB 1.066 40.225 39.000 0.265 0.000 1.139 170 F HN 0.366 nan 8.300 nan 0.000 0.479 171 I N 4.957 125.156 120.570 -0.619 0.000 2.336 171 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 171 I C 0.456 176.207 176.117 -0.611 0.000 0.991 171 I CA -0.665 60.370 61.300 -0.443 0.000 1.227 171 I CB 1.562 39.323 38.000 -0.398 0.000 1.366 171 I HN 0.806 nan 8.210 nan 0.000 0.466 172 G N 7.037 115.746 108.800 -0.151 0.000 2.571 172 G HA2 0.367 4.327 3.960 -0.000 0.000 0.327 172 G HA3 0.367 4.327 3.960 -0.000 0.000 0.327 172 G C -1.968 172.899 174.900 -0.054 0.000 1.008 172 G CA -1.074 44.023 45.100 -0.006 0.000 1.136 172 G HN 0.398 nan 8.290 nan 0.000 0.444 173 P HA -0.049 nan 4.420 nan 0.000 0.217 173 P C 1.987 179.274 177.300 -0.022 0.000 1.151 173 P CA 1.201 64.251 63.100 -0.082 0.000 0.828 173 P CB 0.470 32.116 31.700 -0.091 0.000 0.788 174 A N 0.399 123.210 122.820 -0.014 0.000 1.873 174 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 174 A C 2.017 179.618 177.584 0.028 0.000 1.186 174 A CA 1.888 53.930 52.037 0.007 0.000 0.616 174 A CB -1.386 17.607 19.000 -0.012 0.000 0.823 174 A HN 0.048 nan 8.150 nan 0.000 0.442 175 D N -0.342 120.078 120.400 0.035 0.000 2.117 175 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 175 D C 1.852 178.186 176.300 0.056 0.000 0.987 175 D CA 1.253 55.286 54.000 0.055 0.000 0.829 175 D CB -0.439 40.412 40.800 0.084 0.000 0.961 175 D HN 0.324 nan 8.370 nan 0.000 0.460 176 L N 0.712 121.961 121.223 0.043 0.000 2.012 176 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 176 L C 2.317 179.227 176.870 0.067 0.000 1.073 176 L CA 1.748 56.613 54.840 0.042 0.000 0.748 176 L CB -1.008 41.056 42.059 0.009 0.000 0.891 176 L HN -0.064 nan 8.230 nan 0.000 0.431 177 S N -0.776 114.968 115.700 0.073 0.000 2.365 177 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 177 S C 2.169 176.858 174.600 0.148 0.000 1.039 177 S CA 1.562 59.842 58.200 0.134 0.000 1.033 177 S CB -0.603 62.673 63.200 0.126 0.000 0.887 177 S HN 0.677 nan 8.310 nan 0.000 0.447 178 A N 0.802 123.678 122.820 0.093 0.000 1.883 178 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 178 A C 1.954 179.568 177.584 0.049 0.000 1.186 178 A CA 2.185 54.261 52.037 0.064 0.000 0.624 178 A CB -1.308 17.721 19.000 0.047 0.000 0.822 178 A HN 0.662 nan 8.150 nan 0.000 0.444 179 D N -1.006 119.427 120.400 0.056 0.000 2.218 179 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 179 D C 1.757 178.081 176.300 0.041 0.000 0.976 179 D CA 1.070 55.097 54.000 0.045 0.000 0.853 179 D CB -0.162 40.669 40.800 0.051 0.000 0.939 179 D HN 0.471 nan 8.370 nan 0.000 0.481 180 M N -1.514 118.133 119.600 0.077 0.000 2.561 180 M HA 0.203 4.683 4.480 -0.000 0.000 0.238 180 M C 1.239 177.525 176.300 -0.023 0.000 1.131 180 M CA 0.670 56.032 55.300 0.103 0.000 1.046 180 M CB 0.801 33.548 32.600 0.246 0.000 1.532 180 M HN 0.193 nan 8.290 nan 0.000 0.497 181 G N -0.252 108.494 108.800 -0.089 0.000 2.159 181 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.227 181 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.227 181 G C 0.092 174.732 174.900 -0.433 0.000 0.986 181 G CA -0.349 44.586 45.100 -0.277 0.000 0.651 181 G HN 0.521 nan 8.290 nan 0.000 0.523 182 Y N 0.039 120.305 120.300 -0.056 0.000 2.607 182 Y HA 0.508 5.057 4.550 -0.000 0.000 0.266 182 Y C 1.772 177.665 175.900 -0.011 0.000 1.178 182 Y CA 0.290 58.336 58.100 -0.090 0.000 1.226 182 Y CB 0.481 38.884 38.460 -0.095 0.000 1.144 182 Y HN 1.186 nan 8.280 nan 0.000 0.528 183 A N -0.276 122.592 122.820 0.079 0.000 2.860 183 A HA -0.096 4.223 4.320 -0.000 0.000 0.267 183 A C 1.864 179.496 177.584 0.080 0.000 1.421 183 A CA 1.224 53.296 52.037 0.059 0.000 0.831 183 A CB -1.984 17.043 19.000 0.046 0.000 1.041 183 A HN 1.356 nan 8.150 nan 0.000 0.623 184 G N -1.563 107.296 108.800 0.097 0.000 2.205 184 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.261 184 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.261 184 G C 0.016 174.965 174.900 0.082 0.000 0.980 184 G CA 0.900 46.044 45.100 0.073 0.000 0.632 184 G HN 2.020 nan 8.290 nan 0.000 0.533 185 N N 1.414 120.196 118.700 0.136 0.000 2.402 185 N HA 0.469 5.209 4.740 -0.000 0.000 0.252 185 N C -1.101 174.496 175.510 0.144 0.000 1.118 185 N CA -2.155 50.972 53.050 0.129 0.000 0.945 185 N CB 1.378 39.976 38.487 0.186 0.000 1.147 185 N HN 0.083 nan 8.380 nan 0.000 0.495 186 P HA -0.007 nan 4.420 nan 0.000 0.237 186 P C -0.278 176.990 177.300 -0.054 0.000 1.178 186 P CA 0.802 63.912 63.100 0.017 0.000 0.766 186 P CB 0.210 31.914 31.700 0.006 0.000 0.876 187 Q N -0.070 119.638 119.800 -0.154 0.000 3.247 187 Q HA 0.108 4.447 4.340 -0.000 0.000 0.326 187 Q C -0.598 175.060 176.000 -0.570 0.000 1.402 187 Q CA 0.074 55.712 55.803 -0.276 0.000 0.994 187 Q CB -0.566 28.031 28.738 -0.234 0.000 1.647 187 Q HN 0.456 nan 8.270 nan 0.000 0.523 188 H N -1.781 117.184 119.070 -0.176 0.000 2.768 188 H HA 0.161 4.717 4.556 -0.000 0.000 0.371 188 H C -1.874 173.302 175.328 -0.253 0.000 1.151 188 H CA -2.180 53.710 56.048 -0.263 0.000 1.165 188 H CB 1.696 31.129 29.762 -0.549 0.000 1.722 188 H HN 0.002 nan 8.280 nan 0.000 0.543 189 P HA -0.182 nan 4.420 nan 0.000 0.216 189 P C 0.789 178.038 177.300 -0.085 0.000 1.153 189 P CA 1.341 64.403 63.100 -0.064 0.000 0.858 189 P CB 0.441 32.123 31.700 -0.030 0.000 0.789 190 E N -0.885 119.231 120.200 -0.140 0.000 2.110 190 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 190 E C 1.970 178.505 176.600 -0.108 0.000 0.988 190 E CA 0.937 57.276 56.400 -0.102 0.000 0.804 190 E CB -0.982 28.679 29.700 -0.065 0.000 0.745 190 E HN 0.038 nan 8.360 nan 0.000 0.458 191 V N 0.840 120.637 119.914 -0.195 0.000 2.323 191 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 191 V C 2.167 178.222 176.094 -0.064 0.000 1.041 191 V CA 1.419 63.654 62.300 -0.108 0.000 1.025 191 V CB -0.455 31.302 31.823 -0.111 0.000 0.656 191 V HN 0.231 nan 8.190 nan 0.000 0.451 192 Q N 0.158 119.924 119.800 -0.057 0.000 2.124 192 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 192 Q C 2.458 178.451 176.000 -0.012 0.000 0.977 192 Q CA 1.850 57.647 55.803 -0.010 0.000 0.850 192 Q CB -0.754 27.987 28.738 0.004 0.000 0.901 192 Q HN 0.635 nan 8.270 nan 0.000 0.429 193 A N 1.250 124.055 122.820 -0.025 0.000 1.883 193 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 193 A C 2.357 179.925 177.584 -0.025 0.000 1.186 193 A CA 2.137 54.163 52.037 -0.018 0.000 0.624 193 A CB -0.750 18.241 19.000 -0.015 0.000 0.822 193 A HN 0.375 nan 8.150 nan 0.000 0.444 194 A N -0.156 122.645 122.820 -0.032 0.000 1.877 194 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 194 A C 2.150 179.695 177.584 -0.066 0.000 1.186 194 A CA 1.585 53.601 52.037 -0.036 0.000 0.620 194 A CB -0.616 18.369 19.000 -0.024 0.000 0.822 194 A HN 0.509 nan 8.150 nan 0.000 0.443 195 I N -0.493 120.021 120.570 -0.093 0.000 2.142 195 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 195 I C 2.547 178.557 176.117 -0.178 0.000 1.078 195 I CA 1.690 62.883 61.300 -0.178 0.000 1.343 195 I CB -0.505 37.347 38.000 -0.247 0.000 1.046 195 I HN 0.424 nan 8.210 nan 0.000 0.405 196 E N 0.233 120.378 120.200 -0.092 0.000 2.077 196 E HA -0.307 4.043 4.350 -0.000 0.000 0.193 196 E C 2.104 178.676 176.600 -0.047 0.000 0.989 196 E CA 1.242 57.616 56.400 -0.042 0.000 0.800 196 E CB -0.138 29.578 29.700 0.027 0.000 0.746 196 E HN 0.352 nan 8.360 nan 0.000 0.452 197 Q N 1.026 120.802 119.800 -0.041 0.000 2.124 197 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 197 Q C 1.907 177.881 176.000 -0.043 0.000 0.977 197 Q CA 1.825 57.609 55.803 -0.032 0.000 0.850 197 Q CB -0.304 28.421 28.738 -0.023 0.000 0.901 197 Q HN 0.234 nan 8.270 nan 0.000 0.429 198 A N 0.216 122.997 122.820 -0.064 0.000 1.898 198 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 198 A C 2.156 179.693 177.584 -0.078 0.000 1.181 198 A CA 1.395 53.391 52.037 -0.068 0.000 0.620 198 A CB -0.735 18.214 19.000 -0.085 0.000 0.819 198 A HN 0.475 nan 8.150 nan 0.000 0.442 199 I N -0.375 120.128 120.570 -0.112 0.000 2.163 199 I HA -0.262 3.907 4.170 -0.000 0.000 0.243 199 I C 2.384 178.469 176.117 -0.052 0.000 1.085 199 I CA 1.432 62.668 61.300 -0.106 0.000 1.347 199 I CB -0.405 37.514 38.000 -0.134 0.000 1.044 199 I HN 0.167 nan 8.210 nan 0.000 0.408 200 V N 0.321 120.213 119.914 -0.037 0.000 2.287 200 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 200 V C 2.468 178.552 176.094 -0.015 0.000 1.053 200 V CA 2.201 64.490 62.300 -0.018 0.000 1.027 200 V CB -0.737 31.079 31.823 -0.012 0.000 0.646 200 V HN 0.515 nan 8.190 nan 0.000 0.447 201 Q N -0.393 119.395 119.800 -0.019 0.000 2.084 201 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 201 Q C 2.211 178.206 176.000 -0.009 0.000 0.978 201 Q CA 2.067 57.863 55.803 -0.013 0.000 0.844 201 Q CB -0.193 28.537 28.738 -0.014 0.000 0.898 201 Q HN 0.658 nan 8.270 nan 0.000 0.426 202 I N 0.155 120.718 120.570 -0.012 0.000 2.127 202 I HA -0.298 3.871 4.170 -0.000 0.000 0.241 202 I C 2.612 178.733 176.117 0.006 0.000 1.075 202 I CA 1.319 62.619 61.300 0.000 0.000 1.334 202 I CB -0.252 37.748 38.000 -0.000 0.000 1.040 202 I HN 0.139 nan 8.210 nan 0.000 0.405 203 R N 1.391 121.891 120.500 0.000 0.000 2.081 203 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 203 R C 1.983 178.285 176.300 0.003 0.000 1.131 203 R CA 1.622 57.725 56.100 0.005 0.000 0.960 203 R CB -0.372 29.930 30.300 0.003 0.000 0.856 203 R HN 0.398 nan 8.270 nan 0.000 0.436 204 E N -0.459 119.741 120.200 -0.000 0.000 2.347 204 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 204 E C 1.337 177.937 176.600 -0.001 0.000 1.008 204 E CA 1.135 57.534 56.400 -0.001 0.000 0.852 204 E CB 0.044 29.743 29.700 -0.002 0.000 0.783 204 E HN 0.464 nan 8.360 nan 0.000 0.505 205 S N -0.509 115.191 115.700 0.001 0.000 2.607 205 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 205 S C 1.549 176.150 174.600 0.001 0.000 0.969 205 S CA 0.419 58.619 58.200 0.001 0.000 0.927 205 S CB 0.227 63.429 63.200 0.003 0.000 0.772 205 S HN 0.335 nan 8.310 nan 0.000 0.533 206 G N 0.663 109.464 108.800 0.001 0.000 2.132 206 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.234 206 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.234 206 G C -0.078 174.822 174.900 0.001 0.000 0.989 206 G CA 0.210 45.309 45.100 -0.001 0.000 0.676 206 G HN 0.519 nan 8.290 nan 0.000 0.522 207 K N -0.299 120.107 120.400 0.011 0.000 2.306 207 K HA 0.844 5.164 4.320 -0.000 0.000 0.236 207 K C 0.103 176.731 176.600 0.047 0.000 1.013 207 K CA -0.185 56.116 56.287 0.024 0.000 0.857 207 K CB 1.789 34.308 32.500 0.032 0.000 1.214 207 K HN 0.707 nan 8.250 nan 0.000 0.449 208 A N 2.356 125.230 122.820 0.089 0.000 2.260 208 A HA 0.526 4.846 4.320 -0.000 0.000 0.308 208 A C -2.380 175.354 177.584 0.250 0.000 1.254 208 A CA -1.505 50.628 52.037 0.160 0.000 0.874 208 A CB 0.189 19.294 19.000 0.176 0.000 1.153 208 A HN 0.234 nan 8.150 nan 0.000 0.527 209 P HA 0.509 nan 4.420 nan 0.000 0.282 209 P C 0.193 177.258 177.300 -0.392 0.000 1.249 209 P CA -0.013 63.053 63.100 -0.056 0.000 0.806 209 P CB 1.716 33.361 31.700 -0.092 0.000 0.984 210 G N 1.281 109.616 108.800 -0.775 0.000 2.642 210 G HA2 0.813 4.772 3.960 -0.000 0.000 0.293 210 G HA3 0.813 4.772 3.960 -0.000 0.000 0.293 210 G C -1.782 172.644 174.900 -0.789 0.000 1.341 210 G CA -0.680 43.572 45.100 -1.413 0.000 0.916 210 G HN 0.592 nan 8.290 nan 0.000 0.474 211 I N -0.617 119.629 120.570 -0.540 0.000 2.897 211 I HA 0.483 4.653 4.170 -0.000 0.000 0.299 211 I C -2.082 173.990 176.117 -0.074 0.000 1.527 211 I CA -0.954 59.929 61.300 -0.695 0.000 0.979 211 I CB 2.248 39.938 38.000 -0.517 0.000 1.360 211 I HN 0.583 nan 8.210 nan 0.000 0.495 212 L N 7.345 128.500 121.223 -0.114 0.000 2.313 212 L HA 0.800 5.140 4.340 -0.000 0.000 0.283 212 L C -1.529 175.322 176.870 -0.031 0.000 1.013 212 L CA -0.243 54.627 54.840 0.050 0.000 0.816 212 L CB 1.383 43.360 42.059 -0.136 0.000 1.236 212 L HN 0.513 nan 8.230 nan 0.000 0.419 213 I N 4.335 124.921 120.570 0.027 0.000 2.611 213 I HA 0.570 4.739 4.170 -0.000 0.000 0.287 213 I C 0.323 176.446 176.117 0.010 0.000 1.184 213 I CA 0.135 61.459 61.300 0.039 0.000 1.054 213 I CB 2.053 40.148 38.000 0.159 0.000 1.257 213 I HN 0.687 nan 8.210 nan 0.000 0.435 214 A N 5.426 128.233 122.820 -0.022 0.000 2.123 214 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 214 A C 0.989 178.562 177.584 -0.019 0.000 1.152 214 A CA 0.326 52.350 52.037 -0.021 0.000 0.728 214 A CB -0.349 18.629 19.000 -0.037 0.000 0.814 214 A HN 0.680 nan 8.150 nan 0.000 0.464 215 N N 1.026 119.706 118.700 -0.032 0.000 2.405 215 N HA -0.031 4.709 4.740 -0.000 0.000 0.260 215 N C 0.747 176.219 175.510 -0.063 0.000 1.152 215 N CA 0.201 53.220 53.050 -0.051 0.000 0.948 215 N CB 0.736 39.181 38.487 -0.070 0.000 1.111 215 N HN 0.557 nan 8.380 nan 0.000 0.485 216 E N 2.979 123.152 120.200 -0.046 0.000 2.118 216 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 216 E C 0.659 177.212 176.600 -0.078 0.000 0.992 216 E CA 1.133 57.508 56.400 -0.041 0.000 0.804 216 E CB 0.351 30.038 29.700 -0.021 0.000 0.741 216 E HN 0.609 nan 8.360 nan 0.000 0.458 217 Q N 0.249 119.991 119.800 -0.096 0.000 2.123 217 Q HA -0.074 4.265 4.340 -0.000 0.000 0.199 217 Q C 2.456 178.332 176.000 -0.206 0.000 0.966 217 Q CA 0.770 56.501 55.803 -0.120 0.000 0.845 217 Q CB -0.168 28.511 28.738 -0.099 0.000 0.907 217 Q HN 0.415 nan 8.270 nan 0.000 0.439 218 L N 0.074 121.132 121.223 -0.275 0.000 2.056 218 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 218 L C 2.424 178.845 176.870 -0.748 0.000 1.078 218 L CA 0.969 55.475 54.840 -0.558 0.000 0.749 218 L CB -0.625 41.145 42.059 -0.482 0.000 0.901 218 L HN 0.114 nan 8.230 nan 0.000 0.433 219 A N -0.023 122.589 122.820 -0.347 0.000 1.908 219 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 219 A C 2.323 179.836 177.584 -0.118 0.000 1.181 219 A CA 1.562 53.508 52.037 -0.152 0.000 0.627 219 A CB -0.315 18.680 19.000 -0.009 0.000 0.818 219 A HN 0.247 nan 8.150 nan 0.000 0.445 220 K N -0.794 119.531 120.400 -0.126 0.000 2.097 220 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 220 K C 2.199 178.747 176.600 -0.085 0.000 1.050 220 K CA 1.415 57.660 56.287 -0.071 0.000 0.938 220 K CB -0.222 32.244 32.500 -0.058 0.000 0.718 220 K HN 0.415 nan 8.250 nan 0.000 0.442 221 R N 0.731 121.120 120.500 -0.185 0.000 2.073 221 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 221 R C 2.061 178.354 176.300 -0.011 0.000 1.134 221 R CA 1.540 57.553 56.100 -0.145 0.000 0.952 221 R CB -0.615 29.533 30.300 -0.255 0.000 0.850 221 R HN 0.139 nan 8.270 nan 0.000 0.433 222 Y N 0.481 120.765 120.300 -0.026 0.000 2.242 222 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 222 Y C 2.092 177.980 175.900 -0.020 0.000 1.137 222 Y CA 0.784 58.863 58.100 -0.035 0.000 1.181 222 Y CB -0.773 37.655 38.460 -0.053 0.000 0.989 222 Y HN 0.016 nan 8.280 nan 0.000 0.527 223 L N -0.104 121.202 121.223 0.139 0.000 2.046 223 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 223 L C 2.270 179.177 176.870 0.061 0.000 1.077 223 L CA 1.559 56.453 54.840 0.091 0.000 0.747 223 L CB -0.568 41.538 42.059 0.077 0.000 0.896 223 L HN 0.199 nan 8.230 nan 0.000 0.432 224 E N 0.021 120.248 120.200 0.044 0.000 2.160 224 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 224 E C 2.040 178.662 176.600 0.036 0.000 0.991 224 E CA 0.960 57.378 56.400 0.030 0.000 0.810 224 E CB -0.101 29.607 29.700 0.013 0.000 0.742 224 E HN 0.493 nan 8.360 nan 0.000 0.466 225 L N -0.675 120.582 121.223 0.056 0.000 2.591 225 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 225 L C 1.255 178.144 176.870 0.031 0.000 1.133 225 L CA 0.372 55.239 54.840 0.046 0.000 0.880 225 L CB 0.286 42.384 42.059 0.066 0.000 1.033 225 L HN 0.294 nan 8.230 nan 0.000 0.450 226 G N -0.451 108.371 108.800 0.036 0.000 2.148 226 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.203 226 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.203 226 G C 0.374 175.289 174.900 0.025 0.000 0.993 226 G CA -0.201 44.914 45.100 0.026 0.000 0.661 226 G HN 0.428 nan 8.290 nan 0.000 0.518 227 A N -0.365 122.473 122.820 0.030 0.000 2.498 227 A HA 0.682 5.001 4.320 -0.000 0.000 0.239 227 A C 1.312 178.924 177.584 0.048 0.000 1.068 227 A CA 0.908 52.949 52.037 0.007 0.000 0.766 227 A CB 0.309 19.312 19.000 0.004 0.000 1.003 227 A HN 0.881 nan 8.150 nan 0.000 0.497 228 L N 0.754 122.014 121.223 0.061 0.000 2.749 228 L HA 0.256 4.596 4.340 -0.000 0.000 0.242 228 L C -0.424 176.592 176.870 0.242 0.000 1.103 228 L CA 0.139 55.055 54.840 0.127 0.000 0.906 228 L CB 0.204 42.323 42.059 0.100 0.000 1.228 228 L HN 0.811 nan 8.230 nan 0.000 0.517 229 F N -0.485 119.521 119.950 0.094 0.000 2.610 229 F HA 0.688 5.215 4.527 -0.000 0.000 0.355 229 F C -1.093 175.022 175.800 0.524 0.000 1.140 229 F CA -1.318 56.795 58.000 0.189 0.000 1.037 229 F CB 0.212 39.091 39.000 -0.201 0.000 1.287 229 F HN -0.389 nan 8.300 nan 0.000 0.457 230 V N 3.811 124.133 119.914 0.680 0.000 2.378 230 V HA 0.772 4.891 4.120 -0.000 0.000 0.288 230 V C 0.199 176.646 176.094 0.589 0.000 1.016 230 V CA -0.854 61.747 62.300 0.501 0.000 0.840 230 V CB 1.228 33.232 31.823 0.302 0.000 0.994 230 V HN 1.050 nan 8.190 nan 0.000 0.431 231 A N 4.214 127.363 122.820 0.547 0.000 2.309 231 A HA 0.586 4.906 4.320 -0.000 0.000 0.290 231 A C 0.686 178.363 177.584 0.156 0.000 1.206 231 A CA -0.076 52.095 52.037 0.223 0.000 0.850 231 A CB 1.017 20.220 19.000 0.338 0.000 1.118 231 A HN 1.428 nan 8.150 nan 0.000 0.523 232 V N 0.676 120.650 119.914 0.100 0.000 3.483 232 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 232 V C 0.597 176.721 176.094 0.051 0.000 1.389 232 V CA 0.539 62.901 62.300 0.102 0.000 1.101 232 V CB -0.702 31.218 31.823 0.162 0.000 0.971 232 V HN 1.377 nan 8.190 nan 0.000 0.434 233 G N -0.810 107.985 108.800 -0.009 0.000 2.495 233 G HA2 0.557 4.516 3.960 -0.000 0.000 0.294 233 G HA3 0.557 4.516 3.960 -0.000 0.000 0.294 233 G C -1.892 172.975 174.900 -0.055 0.000 1.397 233 G CA -0.194 44.887 45.100 -0.032 0.000 0.790 233 G HN 0.309 nan 8.290 nan 0.000 0.486 234 V N 1.315 121.206 119.914 -0.039 0.000 2.588 234 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 234 V C 0.879 176.970 176.094 -0.005 0.000 1.042 234 V CA -0.065 62.241 62.300 0.010 0.000 0.877 234 V CB 1.761 33.572 31.823 -0.020 0.000 0.996 234 V HN 1.001 nan 8.190 nan 0.000 0.425 235 D N 2.826 123.224 120.400 -0.004 0.000 2.123 235 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 235 D C 1.813 178.115 176.300 0.004 0.000 0.992 235 D CA 2.238 56.226 54.000 -0.021 0.000 0.833 235 D CB -0.547 40.231 40.800 -0.038 0.000 0.954 235 D HN 0.684 nan 8.370 nan 0.000 0.455 236 T N -2.182 112.385 114.554 0.021 0.000 2.746 236 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 236 T C 2.100 176.807 174.700 0.013 0.000 1.039 236 T CA 2.171 64.284 62.100 0.021 0.000 1.142 236 T CB -1.231 67.656 68.868 0.032 0.000 0.866 236 T HN 0.168 nan 8.240 nan 0.000 0.444 237 T N 2.310 116.868 114.554 0.006 0.000 2.708 237 T HA 0.119 4.469 4.350 -0.000 0.000 0.266 237 T C 1.949 176.652 174.700 0.004 0.000 1.037 237 T CA 1.089 63.189 62.100 -0.001 0.000 1.146 237 T CB -0.546 68.313 68.868 -0.014 0.000 0.865 237 T HN 0.241 nan 8.240 nan 0.000 0.435 238 L N 0.241 121.467 121.223 0.005 0.000 2.042 238 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 238 L C 2.465 179.346 176.870 0.018 0.000 1.076 238 L CA 0.975 55.824 54.840 0.015 0.000 0.749 238 L CB -0.461 41.609 42.059 0.018 0.000 0.893 238 L HN 0.238 nan 8.230 nan 0.000 0.432 239 L N -0.132 121.099 121.223 0.015 0.000 2.027 239 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 239 L C 2.616 179.497 176.870 0.018 0.000 1.074 239 L CA 2.076 56.926 54.840 0.017 0.000 0.745 239 L CB -0.774 41.295 42.059 0.016 0.000 0.898 239 L HN 0.143 nan 8.230 nan 0.000 0.433 240 A N -0.472 122.357 122.820 0.016 0.000 1.877 240 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 240 A C 2.315 179.909 177.584 0.017 0.000 1.186 240 A CA 1.606 53.653 52.037 0.015 0.000 0.620 240 A CB -0.509 18.498 19.000 0.012 0.000 0.822 240 A HN 0.436 nan 8.150 nan 0.000 0.443 241 R N -0.394 120.115 120.500 0.015 0.000 2.092 241 R HA 0.017 4.356 4.340 -0.000 0.000 0.231 241 R C 2.384 178.699 176.300 0.024 0.000 1.119 241 R CA 1.345 57.455 56.100 0.017 0.000 0.970 241 R CB -1.238 29.069 30.300 0.012 0.000 0.864 241 R HN 0.530 nan 8.270 nan 0.000 0.440 242 A N 1.306 124.142 122.820 0.027 0.000 1.898 242 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 242 A C 2.388 179.996 177.584 0.040 0.000 1.181 242 A CA 1.693 53.751 52.037 0.035 0.000 0.620 242 A CB -0.523 18.498 19.000 0.034 0.000 0.819 242 A HN 0.320 nan 8.150 nan 0.000 0.442 243 A N -0.167 122.672 122.820 0.032 0.000 1.898 243 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 243 A C 1.904 179.511 177.584 0.039 0.000 1.181 243 A CA 1.705 53.762 52.037 0.032 0.000 0.620 243 A CB -0.503 18.511 19.000 0.023 0.000 0.819 243 A HN 0.613 nan 8.150 nan 0.000 0.442 244 E N -0.235 119.985 120.200 0.034 0.000 2.072 244 E HA -0.062 4.287 4.350 -0.000 0.000 0.191 244 E C 2.276 178.903 176.600 0.045 0.000 0.985 244 E CA 0.969 57.390 56.400 0.034 0.000 0.801 244 E CB -0.280 29.434 29.700 0.025 0.000 0.750 244 E HN 0.613 nan 8.360 nan 0.000 0.452 245 A N 0.934 123.781 122.820 0.045 0.000 1.933 245 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 245 A C 2.143 179.779 177.584 0.085 0.000 1.175 245 A CA 1.033 53.100 52.037 0.050 0.000 0.628 245 A CB -0.486 18.539 19.000 0.041 0.000 0.814 245 A HN 0.235 nan 8.150 nan 0.000 0.444 246 L N -0.314 120.977 121.223 0.114 0.000 2.027 246 L HA -0.011 4.328 4.340 -0.000 0.000 0.206 246 L C 2.695 179.713 176.870 0.247 0.000 1.074 246 L CA 2.186 57.151 54.840 0.207 0.000 0.745 246 L CB -0.741 41.403 42.059 0.141 0.000 0.898 246 L HN 0.320 nan 8.230 nan 0.000 0.433 247 A N -0.509 122.391 122.820 0.134 0.000 1.933 247 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 247 A C 2.421 180.075 177.584 0.117 0.000 1.175 247 A CA 1.852 53.958 52.037 0.114 0.000 0.628 247 A CB -1.144 17.893 19.000 0.062 0.000 0.814 247 A HN 0.587 nan 8.150 nan 0.000 0.444 248 A N -0.430 122.442 122.820 0.086 0.000 1.898 248 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 248 A C 2.267 179.876 177.584 0.043 0.000 1.181 248 A CA 1.411 53.481 52.037 0.054 0.000 0.620 248 A CB -0.418 18.602 19.000 0.033 0.000 0.819 248 A HN 0.528 nan 8.150 nan 0.000 0.442 249 R N -1.725 118.799 120.500 0.041 0.000 2.066 249 R HA -0.064 4.275 4.340 -0.000 0.000 0.232 249 R C 1.845 178.065 176.300 -0.133 0.000 1.131 249 R CA 1.720 57.773 56.100 -0.078 0.000 0.955 249 R CB -0.423 29.781 30.300 -0.161 0.000 0.851 249 R HN 0.565 nan 8.270 nan 0.000 0.432 250 F N -0.371 119.581 119.950 0.004 0.000 2.234 250 F HA 0.044 4.571 4.527 -0.000 0.000 0.296 250 F C 2.505 178.308 175.800 0.003 0.000 1.089 250 F CA 1.111 59.114 58.000 0.004 0.000 1.343 250 F CB -0.708 38.294 39.000 0.005 0.000 1.040 250 F HN 0.133 nan 8.300 nan 0.000 0.498 251 G N -0.016 108.886 108.800 0.169 0.000 2.440 251 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 251 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 251 G C 1.924 176.855 174.900 0.052 0.000 1.154 251 G CA 0.927 46.082 45.100 0.092 0.000 0.767 251 G HN 0.434 nan 8.290 nan 0.000 0.552 252 A N -0.025 122.811 122.820 0.026 0.000 1.940 252 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 252 A C 2.426 180.006 177.584 -0.007 0.000 1.176 252 A CA 2.019 54.054 52.037 -0.002 0.000 0.631 252 A CB -0.339 18.644 19.000 -0.027 0.000 0.814 252 A HN 0.345 nan 8.150 nan 0.000 0.446 253 Q N -0.462 119.330 119.800 -0.013 0.000 2.050 253 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 253 Q C 2.487 178.502 176.000 0.025 0.000 0.980 253 Q CA 1.692 57.490 55.803 -0.008 0.000 0.840 253 Q CB -0.916 27.810 28.738 -0.020 0.000 0.898 253 Q HN 0.648 nan 8.270 nan 0.000 0.424 254 A N 0.600 123.451 122.820 0.051 0.000 1.908 254 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 254 A C 2.371 179.972 177.584 0.028 0.000 1.181 254 A CA 2.128 54.193 52.037 0.046 0.000 0.627 254 A CB -0.910 18.124 19.000 0.056 0.000 0.818 254 A HN 0.404 nan 8.150 nan 0.000 0.445 255 T N 0.088 114.656 114.554 0.023 0.000 2.821 255 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 255 T C 2.154 176.859 174.700 0.009 0.000 1.046 255 T CA 1.404 63.513 62.100 0.014 0.000 1.139 255 T CB -0.359 68.516 68.868 0.012 0.000 0.871 255 T HN 0.598 nan 8.240 nan 0.000 0.454 256 A N 0.741 123.564 122.820 0.005 0.000 1.969 256 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 256 A C 2.498 180.084 177.584 0.004 0.000 1.169 256 A CA 1.053 53.090 52.037 0.000 0.000 0.635 256 A CB -0.666 18.330 19.000 -0.007 0.000 0.810 256 A HN 0.378 nan 8.150 nan 0.000 0.445 257 V N -0.456 119.463 119.914 0.009 0.000 2.407 257 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 257 V C 0.802 176.902 176.094 0.011 0.000 1.041 257 V CA 1.281 63.587 62.300 0.011 0.000 1.040 257 V CB -0.307 31.526 31.823 0.017 0.000 0.671 257 V HN 0.280 nan 8.190 nan 0.000 0.455 258 K N 0.754 121.162 120.400 0.012 0.000 2.533 258 K HA 0.302 4.622 4.320 -0.000 0.000 0.207 258 K C -1.792 174.814 176.600 0.009 0.000 1.052 258 K CA -1.622 54.671 56.287 0.011 0.000 1.030 258 K CB 1.264 33.772 32.500 0.013 0.000 1.522 258 K HN 0.245 nan 8.250 nan 0.000 0.543 259 P HA -0.088 nan 4.420 nan 0.000 0.212 259 P C 0.544 177.848 177.300 0.006 0.000 1.180 259 P CA 0.866 63.969 63.100 0.006 0.000 0.906 259 P CB 0.597 32.300 31.700 0.004 0.000 0.782 260 G N 0.000 108.803 108.800 0.005 0.000 5.446 260 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 260 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 260 G CA 0.000 nan 45.100 nan 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925